BASIS-SET DEPENDENCE OF AB-INITIO CALCULATED VIBRATION FREQUENCIES

被引：0
|
作者：
FLOCK, M
RAMEK, M
机构：
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1993年
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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：
Vibration frequencies for 2-aminoethanol, neutral glycine, glycolic acid, n-propylamine, n-propanol, and propionic acid were calculated on the ab-initio RHF level with a variety of standard basis sets including polarization and diffuse functions. Experimental frequencies, if available, are compared with these data and basis set suitability is discussed on the basis of this comparison. (C) 1993 John Wiley & Sons, Inc.
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页码：331 / 341
页数：11
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