INVESTIGADORES
PROVASI patricio Federico
artículos
Título:
Propagator matrices as matrices of power's series. I. Its zeroth-order and the Pople-Santry model
Autor/es:
C.A. GOMEZ; P.F. PROVASI; G.A. AUCAR
Revista:
JOURNAL OF MOLECULAR STRUCTURE THEOCHEM
Editorial:
Elsevier Science
Referencias:
Lugar: Amsterdam, The Netherlands; Año: 2002 vol. 584 p. 159 - 168
ISSN:
0166-1280
Resumen:
The implementation and calculation of the principal propagator matrix elements as a power´s series are presented. The scheme is applied to singlet- and triplet-type properties at random phase approach (RPA) level of approximation. Its application to both the polarizability and the J-NMR spectroscopic parameter by using localized molecular orbitals shows (i) any element of the principal propagator matrix can be expressed as a series, (ii) each series has a different rate of convergence which depends on the type of property analyzed, the model compound and the relative magnitude of the first element of that series, (iii) the Pople-Santry model is related with the first element of each series, (iv) convergence also depends on stability conditions, and(v) this scheme can easily be applied to ab initio post-RPA calculation of molecular properties. q 2002 Elsevier Science B.V. All rights reserved.