Coupled-cluster calculations of Raman intensities and their application to N4 and N5-

被引：79

作者：

Perera, SA ^{[1
]}

Bartlett, RJ ^{[1
]}

机构：

[1] Univ Florida, Dept Chem & Phys, Quantum Theory Project, Gainesville, FL 32611 USA

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 314卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(99)01186-0

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：

Raman intensities are evaluated by numerically differentiating the analytically 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 reported. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：381 / 387

页数：7

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