On the calculation of the vibrational frequencies of C6H4

被引：5

作者：

Bauschlicher, Charles W., Jr. ^{[1
]}

Ricca, Alessandra ^{[2
]}

机构：

[1] NASA, Ames Res Ctr, Space Technol Div, Moffett Field, CA 94035 USA

[2] SETI Inst, Mountain View, CA 94043 USA

来源：

CHEMICAL PHYSICS LETTERS | 2013年 / 566卷

关键词：

ORTHO-BENZYNE; ELECTRON CORRELATION; ENERGY; THERMOCHEMISTRY; APPROXIMATION;

D O I：

10.1016/j.cplett.2013.02.048

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：

DFT and CCSD(T) frequencies are compared with experiment for ortho-benzyne (C6H4). Four bands are found to be in disagreement with experiment at the DFT level. Surprisingly the CCSD(T) method only brings the triple bond stretch into agreement with experiment, but leaves a sizable difference with experiment for the other three bands. The results for three isotopologues suggests that all of the differences cannot be attributed to resonances. Additional experimental work on ortho-benzyne appears warranted. Published by Elsevier B.V.

引用

页码：1 / 3

页数：3

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