SPECTRUM OF STATES IN ICOSAHEDRAL STRUCTURES WITH G(N) ELECTRONIC CONFIGURATION (N=1-7) - 2 - AB-INITIO CALCULATION OF THE C-20 (I-H) MOLECULE AND ITS ANIONS

Authors
PLAKHUTIN BN ARBUZNIKOV AV
Citation
Bn. Plakhutin et Av. Arbuznikov, SPECTRUM OF STATES IN ICOSAHEDRAL STRUCTURES WITH G(N) ELECTRONIC CONFIGURATION (N=1-7) - 2 - AB-INITIO CALCULATION OF THE C-20 (I-H) MOLECULE AND ITS ANIONS, Journal of structural chemistry, 38(4), 1997, pp. 501-510
Citations number
30
Journal title
Journal of structural chemistry → ACNP
ISSN journal
00224766
Volume
38
Issue
4
Year of publication
1997
Pages
501 - 510
Database
ISI
SICI code
0022-4766(1997)38:4<501:SOSIIS>2.0.ZU;2-F
Abstract
Ab initio 4-31G calculations of the C-20 (I-h) molecule and its anions in different spectroscopic states arising from the ground electronic configuration g(N) are reported. The purpose of these calculations is an independent (quantum chemical) verification of the invariant expans ions for the energy obtained in the previous work [15], in particular, of the conclusion derived from these expansions that states with diff erent symmetries in the g(N) (I,I-h) configuration are degenerate.