Vibrational frequencies of small selenium molecules

被引：52

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

收藏

页码：282 / 288

页数：7

相关论文

共 35 条

[1] Optical properties of CdS and Se clusters in zeolites [J].

Arai, T ;

Murai, M ;

Ohmori, J ;

Matsuishi, K ;

Onari, S .

SURFACE REVIEW AND LETTERS, 1996, 3 (01) :707-710

[2] SPECTROSCOPIC CONSTANTS AND POTENTIAL-ENERGY CURVES OF HEAVY P-BLOCK DIMERS AND TRIMERS [J].

BALASUBRAMANIAN, K .

CHEMICAL REVIEWS, 1990, 90 (01) :93-167

[3] GROUP-VI TRIMERS (SE-3, TE-3, AND PO-3) - ELECTRONIC STATES AND POTENTIAL-ENERGY SURFACES [J].

BALASUBRAMANIAN, K ;

DAI, DG .

JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (07) :5239-5250

[4]

BALASUBRAMANIAN K, 1987, J CHEM PHYS, V94, P5166

[5] THE ELECTRONIC-STRUCTURE OF X3, X=O, S, SE AND TE AND THEIR ANIONS [J].

BASCH, H .

CHEMICAL PHYSICS LETTERS, 1989, 157 (1-2) :129-134

[6] ELECTRONIC AND GEOMETRICAL STRUCTURE OF SE5, SE6, SE7, AND SE8 [J].

BECKER, J ;

RADEMANN, K ;

HENSEL, F .

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1991, 46 (05) :453-461

[7] COMPACT CONTRACTED BASIS-SETS FOR 3RD-ROW ATOMS - GA-KR [J].

BINNING, RC ;

CURTISS, LA .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1990, 11 (10) :1206-1216

[8]

BOGOMOLOV VN, 1979, JETP LETT+, V29, P373

[9] INFRARED AND VISIBLE SPECTRA OF SMALL SELENIUM CLUSTERS (N = 2, 3, 4) IN SOLID ARGON [J].

BRABSON, GD ;

ANDREWS, L .

JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (23) :9172-9177

[10] REFINEMENT OF CRYSTAL-STRUCTURE OF ALPHA-MONOCLINIC SE [J].

CHERIN, P ;

UNGER, P .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL CRYSTALLOGRAPHY AND CRYSTAL CHEMISTRY, 1972, B 28 (JAN15) :313-&

← 1 2 3 4 →