SINDO1 CALCULATIONS OF VIBRATIONAL FREQUENCIES OF ADSORBED MOLECULES

被引：7

作者：

JUG, K

AHLSWEDE, B

GEUDTNER, G

机构：

[1] Theoretische Chemie, Universität Hannover, Hannover, 30167

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1995年 / 55卷 / 05期

关键词：

D O I：

10.1002/qua.560550505

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：

A scaling procedure is used for the force constants generated by the SINDO1 method in internal coordinates to achieve better agreement with experimental frequencies of molecules. The procedure is subsequently used to calculate frequency shifts for adsorbed molecules. The results for CO2 and CO adsorption at NaCl cluster surfaces are in good agreement with experimental data (C) 1995 John Wiley and Sons, Inc.

引用

页码：411 / 417

页数：7

共 33 条

[1]

[Anonymous], 1990, QUANT CHEM PROG EXCH

[2]

BLANKE JF, 1978, VIBRATIONAL SPECTRA, V7, P270

[3] A TABULATION OF GENERAL FORMULAS FOR INVERSE KINETIC ENERGY MATRIX ELEMENTS IN ACYCLIC MOLECULES [J].