Gas phase structure of diiodosilane, SiH2I2

A. BEN ALTABEF; H. OBERHAMMER

JOURNAL OF MOLECULAR STRUCTURE

ELSEVIER SCIENCE BV

Año: 2002 vol. 641 p. 259 - 261

0022-2860

The molecular structure of diiodosilane has been determined by gas electron diffraction. Assuming C2v symmetry, only the S–I bond length (2.423(3) A ° ) and the I–Si–I bond angle (110.8(4)8) could be determined accurately in this experiment. The experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. S–I bond length (2.423(3) A ° ) and the I–Si–I bond angle (110.8(4)8) could be determined accurately in this experiment. The experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. S–I bond length (2.423(3) A ° ) and the I–Si–I bond angle (110.8(4)8) could be determined accurately in this experiment. The experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. S–I bond length (2.423(3) A ° ) and the I–Si–I bond angle (110.8(4)8) could be determined accurately in this experiment. The experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. S–I bond length (2.423(3) A ° ) and the I–Si–I bond angle (110.8(4)8) could be determined accurately in this experiment. The experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. S–I bond length (2.423(3) A ° ) and the I–Si–I bond angle (110.8(4)8) could be determined accurately in this experiment. The experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. potentials. q 2002 Elsevier Science B.V. All rights reserved. experimental geometric parameters and vibrational frequencies which were reported earlier are compared to calculated values derived with the HF approximation and DFT methods (B3LYP and SVWN) using 3-21Gp basis sets and effective core potentials. q 2002 Elsevier Science B.V. All rights reserved.