Ab initio calculations of electronically excited states of cyano-substituted polyacetylene cations

Citation
Jm. Lee et L. Adamowicz, Ab initio calculations of electronically excited states of cyano-substituted polyacetylene cations, SPECT ACT A, 57(4), 2001, pp. 897-906
Citations number
35
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Spectroscopy /Instrumentation/Analytical Sciences
Journal title
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
ISSN journal
1386-1425 → ACNP
Volume
57
Issue
4
Year of publication
2001
Pages
897 - 906
Database
ISI
SICI code
1386-1425(20010315)57:4<897:AICOEE>2.0.ZU;2-5
Abstract
The transition energies for the lowest energy pi --> pi* electronic excitat ions are calculated with the complete active space self-consistent field me thod (CASSCF) and with the complete active space second-order perturbation theory method (CASPT2) for the linear cyano-substituted polyacetylene catio ns, H-C-n-CN+, n = 4-11, and NC-C-n-CN+ n = 2-10. These systems are models for an important class of interstellar species. We demonstrate the utility of the theoretical calculations in assigning the experimental spectra. (C) 2001 Elsevier Science B.V. All rights reserved.