THE VIBRATIONAL FREQUENCIES OF CH2OH

被引：17

作者：

BAUSCHLICHER, CW

PARTRIDGE, H

机构：

[1] NASA Ames Research Center, Moffett Field

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 215卷 / 05期

关键词：

D O I：

10.1016/0009-2614(93)85701-O

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：

On the basis of the comparison of the experimental and calculated vibrational frequencies of CH3OH and CH2OH, it is concluded that the band observed by Jacox at 569 cm-1 is due to the CH2 rock in CH2OH. Calculations, using a second-order Moller-Plesset perturbation theory and a coupled-cluster singles and doubles approach including a perturbational estimate of the triple excitations, show that this mode is more sensitive to basis set than the other modes. Agreement with experiment is obtained only when very large basis sets are used.

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页码：451 / 454

页数：4

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