EQUILIBRIUM GEOMETRIES, INTERNAL-ROTATION POTENTIALS, AND SPECTROSCOPIC CONSTANTS IN NH2OH, NH2OF, NHFOH, AND NHFOF

被引：10

作者：

TYRRELL, J ^{[1
]}

LEWISBEVAN, W ^{[1
]}

KRISTIANSEN, D ^{[1
]}

机构：

[1] SO ILLINOIS UNIV,DEPT CHEM & BIOCHEM,CARBONDALE,IL 62901

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1993年 / 97卷 / 49期

关键词：

D O I：

10.1021/j100151a023

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：

Optimized geometries, harmonic force fields, vibrational frequencies and intensities, and molecular constants have been determined at the MP2 level with a 6-311G** basis set for the molecules NH2OH, NH2OF, NHFOH, and NHFOF. Vibrational frequencies for several isotopically substituted species were also determined to assist in the frequency assignments. The internal rotation potentials about the N-O bond have been determined for each of the molecules.

引用

页码：12768 / 12772

页数：5

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