A set of force constants common for SiH3–X molecules

A. NAVARRO; M. P. FERNÁNDEZ-LIENCRES; A. BEN ALTABEF; M. FERNÁNDEZ-GÓMEZ; J. J. LÓPEZ GONZÁLEZ; R. ESCRIBANO

JOURNAL OF MOLECULAR STRUCTURE

ELSEVIER SCIENCE BV

Año: 1999 vol. 482 p. 601 - 607

0022-2860

A set of common force constants was obtained for the silyl group (SiH3–X) using as experimental data the frequencies from silyl cyanide (X . –CN), isocyanate (X . –NCO) and isothiocyanate (X . –NCS). Initial values of the force constants were obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved. obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved. obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved. obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved. obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved. silyl cyanide (X . –CN), isocyanate (X . –NCO) and isothiocyanate (X . –NCS). Initial values of the force constants were obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved. obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved. obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved. obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved. obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved. silyl cyanide (X . –CN), isocyanate (X . –NCO) and isothiocyanate (X . –NCS). Initial values of the force constants were obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved. obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved. obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved. obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved. obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved. silyl cyanide (X . –CN), isocyanate (X . –NCO) and isothiocyanate (X . –NCS). Initial values of the force constants were obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved. obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved. obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved. obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved. obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved. silyl cyanide (X . –CN), isocyanate (X . –NCO) and isothiocyanate (X . –NCS). Initial values of the force constants were obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved. obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved. obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved. obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved. obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved. 3–X) using as experimental data the frequencies from silyl cyanide (X . –CN), isocyanate (X . –NCO) and isothiocyanate (X . –NCS). Initial values of the force constants were obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved. obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved. obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved. obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved. obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved. . –CN), isocyanate (X . –NCO) and isothiocyanate (X . –NCS). Initial values of the force constants were obtained by ab initio methods, using three different levels of theory, Hartree–Fock, second order Moller–Plesset and Density Functional Theory. We have analysed the variation of the common block of force constants for the silyl group with respect to the nature of the X-substituent. q1999 Elsevier Science B.V. All rights reserved.q1999 Elsevier Science B.V. All rights reserved.