Vibrational frequencies of small selenium molecules

被引：51

作者：

Kohara, S ^{[1
]}

Goldbach, A ^{[1
]}

Koura, N ^{[1
]}

Saboungi, ML ^{[1
]}

Curtiss, LA ^{[1
]}

机构：

[1] Argonne Natl Lab, Argonne, IL 60439 USA

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 287卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(98)00184-5

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：

The geometries and vibrational frequencies of Se(n) clusters (n = 2-8) are calculated using abinitio molecular orbital theory at various levels of approximation. The computed vibrational frequencies are in satisfactory agreement with the available experimental data on matrix isolated clusters and have small systematic deviations with IR and Raman spectra of crystalline Sr(6) (D(3d)) and Se(8) (D(4d)). The calculations provide predictions for future experimental studies. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：282 / 288

页数：7

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