Brief comments on perturbation theory of a nonsymmetric matrix: The GF matrix

Authors
Citation
Ra. Marcus, Brief comments on perturbation theory of a nonsymmetric matrix: The GF matrix, J PHYS CH A, 105(12), 2001, pp. 2612-2616
Citations number
22
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639 → ACNP
Volume
105
Issue
12
Year of publication
2001
Pages
2612 - 2616
Database
ISI
SICI code
1089-5639(20010329)105:12<2612:BCOPTO>2.0.ZU;2-7
Abstract
Perturbation theory for nonsymmetric matrices is discussed for the GF matri x for molecular vibrations. As a simple extension of early results, two app roaches are given: one a direct diagonalization of the nonsymmetric matrix, the other a presymmetrization. Presymmetrization of the GF matrix, well kn own for DeltaF, is also described here for DeltaG. It permits the use of st andard perturbation theory for symmetric matrices. Application of the secon d-order expression for the DeltaG case to the determination of the frequenc ies of many ozone isotopomers is given elsewhere.