NEW THEORETICAL RESULTS ON THE CO ... CYCLOBUTADIENE COMPLEX

被引：4

作者：

FACELLI, JC ^{[1
]}

机构：

[1] UNIV UTAH,DEPT CHEM,SALT LAKE CITY,UT 84112

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 173卷 / 01期

关键词：

D O I：

10.1016/0009-2614(90)85296-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：

Ab initio molecular-orbital calculations at the 4-31G/CID level of approximation were performed for the CO...C4H4 complex. A local minimum for a C4H4CO distance of 1.386 Å has been found in the configuration in which the CO is perpendicular to the cyclobutadiene plane. For this configuration of the complex, the vibrational fre quencies of cyclobutadiene were calculated and the results are in qualitative agreement with the sparse experimental evidence. The importance of multiple Hartree-Fock solutions in describing the ground-state wavefunction of the complex is discussed. © 1990.

引用

页码：21 / 25

页数：5

共 17 条

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