Theoretical studies of the infrared and Raman spectra of cubane

被引：42

作者：

Vlahacos, CP

Hameka, HF

Jensen, JO

机构：

[1] UNIV PENN,DEPT CHEM,PHILADELPHIA,PA 19104

[2] USA,CTR DEV & ENGN,ABERDEEN PROVING GROUND,MD 21010

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 259卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(96)00764-6

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：

We present computations of the structure and of the vibrational frequencies of the cubane molecule at the Hartree-Fock and the MP2 levels of theory with the 6-311G* basis set. We also present empirical correction factors for all computational data. The agreement between the corrected theoretical and the experimental data is satisfactory.

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页码：283 / 286

页数：4

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