Coupled cluster calculations of Verdet constants

被引：28

作者：

Coriani, S

Hattig, C

Jorgensen, P

Halkier, A

Rizzo, A

机构：

[1] Aarhus Univ, Dept Chem, DK-8000 Aarhus C, Denmark

[2] CNR, Ist Chim Quantist & Energet Mol, I-56126 Pisa, Italy

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 281卷 / 4-6期

关键词：

D O I：

10.1016/S0009-2614(97)01286-4

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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, CC2 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 theoretical investigations. For methane, this is the first ab initio study of the Verdet constant. (C) 1997 Elsevier Science B.V.

引用

页码：445 / 451

页数：7

共 31 条

[1]

ANDERSSON K, 1995, MOLCAS VERSION 3

[2]

[Anonymous], 1971, APPROXIMATE ATOMIC F

[3] INFRARED BANDS OF (C-12)2HD [J].