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
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.