Coupled-cluster calculations of Raman intensities and their application toN-4 and N-5(-)

Authors
Perera, SA Bartlett, RJ
Citation
Sa. Perera et Rj. Bartlett, Coupled-cluster calculations of Raman intensities and their application toN-4 and N-5(-), CHEM P LETT, 314(3-4), 1999, pp. 381-387
Citations number
36
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
314
Issue
3-4
Year of publication
1999
Pages
381 - 387
Database
ISI
SICI code
0009-2614(199912)314:3-4<381:CCORIA>2.0.ZU;2-P
Abstract
Raman intensities are evaluated by numerically differentiating the analytic ally calculated coupled-cluster singles and doubles (CCSD) polarizabilities with respect to small geometric perturbations. The CCSD Raman intensities are calibrated by comparison to several molecules with experimentally known Raman Intensities. The CCSD Raman intensities agree well with experiment. Predictions for tetrahedral N-4, and the pentazole anion N-5(-) are reporte d. (C) 1999 Elsevier Science B.V. All rights reserved.