THEORETICAL CALCULATION OF THE HEIGHT OF THE BARRIER FOR OH ROTATION IN PHENOL

被引：24

作者：

KIM, KS ^{[1
]}

JORDAN, KD ^{[1
]}

机构：

[1] UNIV PITTSBURGH, MAT RES CTR, PITTSBURGH, PA 15260 USA

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 218卷 / 03期

关键词：

D O I：

10.1016/0009-2614(93)E1482-V

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：

Many-body perturbation and quadratic configuration interaction calculations with several basis sets are used to estimate the height of the barrier for OH rotation in phenol. Our best estimate of the barrier height is 1076 cm(-1), about 130 cm(-1) smaller than the most recent experimental estimates. Density functional calculations are found to give much too large a value of the barrier height.

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页码：261 / 269

页数：9

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