COUPLED-CLUSTER CALCULATIONS OF VERDET CONSTANTS

Citation
S. Coriani et al., COUPLED-CLUSTER CALCULATIONS OF VERDET CONSTANTS, Chemical physics letters, 281(4-6), 1997, pp. 445-451
Citations number
30
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
ISSN journal
00092614
Volume
281
Issue
4-6
Year of publication
1997
Pages
445 - 451
Database
ISI
SICI code
0009-2614(1997)281:4-6<445:CCOVC>2.0.ZU;2-O
Abstract
We present the results of calculations of the Verdet constants for H-2 , N-2, C2H2 and CH4, within a recently implemented quadratic response function approach, for the hierarchy of coupled cluster models CCS, CC 2 and CCSD. For hydrogen, our FCI results are compared with experiment and with previous calculations of ''benchmark'' quality. The results for nitrogen and acetylene are compared with experiment and former the oretical investigations. For methane, this is the first ab initio stud y of the Verdet constant. (C) 1997 Elsevier Science B.V.