THE CALCULATION OF THE VIBRATIONAL FREQUENCIES OF CUCO+, NICO AND CUCH3

被引：52

作者：

SODUPE, M

BAUSCHLICHER, CW

LEE, TJ

机构：

[1] NASA Ames Research Center, Moffett Field

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 189卷 / 03期

关键词：

D O I：

10.1016/0009-2614(92)85137-Y

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：

The vibrational frequencies of CuCO+, NiCO, and CuCH3 are computed at both the self-consistent-field (SCF) and coupled-cluster singles and doubles, with a perturbational estimate of the triples (CCSD(T)), levels of theory. Overall the SCF frequencies are in qualitative agreement with the CCSD(T) results. The calculations show that the frequencies for the electrostatically bound CuCO+ are quite different from the datively bound NiCO. The CCSD(T) calculations support a previous suggestion that the C-H stretches in CuCH3 have been misassigned.

引用

页码：266 / 272

页数：7

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