AB-INITIO PREDICTIONS OF VIBRATIONAL FREQUENCIES FOR CATIONIC SPECIES

被引：16

作者：

PETERSON, PE ^{[1
]}

ABUOMAR, M ^{[1
]}

JOHNSON, TW ^{[1
]}

PARHAM, R ^{[1
]}

GOLDIN, D ^{[1
]}

HENRY, C ^{[1
]}

COOK, A ^{[1
]}

DUNN, KM ^{[1
]}

机构：

[1] HAMPDEN SYDNEY COLL,DEPT CHEM,HAMPDEN SYDNEY,VA 23943

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 16期

关键词：

D O I：

10.1021/j100016a030

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：

Predicted vibrational frequencies are reported for 15 small cationic species from Hartree-Fock calculations using the 4-21G and 6-31G* basis sets. Force constants from these calculations were corrected using empirical scale factors taken from a collection of similar neutral molecules. These scale factors reproduce 184 experimental frequencies for the neutral molecules with percent errors of 3.1% and 2.5% for the 4-21G and 6-31G* basis sets, respectively. When these scale factors are applied to the cations, 22 known experimental frequencies are predicted with percent errors of 4.5% and 2.0%, respectively.

引用

页码：5927 / 5933

页数：7

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