THEORETICAL-STUDY OF THE ETHYLENE ELECTRONIC-SPECTRUM AND EXTRACTION OF AN R-DEPENDENT HUBBARD HAMILTONIAN

Authors
GARCIA VM CABALLOL R MALRIEU JP
Citation
Vm. Garcia et al., THEORETICAL-STUDY OF THE ETHYLENE ELECTRONIC-SPECTRUM AND EXTRACTION OF AN R-DEPENDENT HUBBARD HAMILTONIAN, Chemical physics letters, 261(1-2), 1996, pp. 98-104
Citations number
29
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
261
Issue
1-2
Year of publication
1996
Pages
98 - 104
Database
ISI
SICI code
0009-2614(1996)261:1-2<98:TOTEEA>2.0.ZU;2-J
Abstract
The iterative difference-dedicated configuration interaction method ha s been applied to study the vertical spectrum of ethylene below 9.5 eV . The deviation from experimental estimations is lower than 0.1 eV, in cluding the strongly mixed Rydberg valence B-1(1u) states. The potenti al energy curves of the three lowest valence states as a function of t he C-C bond length are calculated and provide an r-dependent Hubbard H amiltonian.