在二氧化碳与二甲醚复合物中 nu(1) (CO(2) )/2 nu(2) (CO(2) ) 共振。

On the nu(1) (CO(2) )/2 nu(2) (CO(2) ) resonance in the complex of carbon dioxide with dimethyl ether.

机构信息

Department of Chemistry, University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp, Belgium.

出版信息

Chemphyschem. 2009 Dec 7;10(17):3054-60. doi: 10.1002/cphc.200900414.

DOI:10.1002/cphc.200900414

PMID:19795433

Abstract

Infrared and Raman spectra of solutions in liquid argon and krypton containing dimethyl ether or its fully deuterated isotopomer and (12)CO(2) or (13)CO(2) are investigated. The spectra lead to new data on the nu(1) (CO(2) )/2 nu(2) (CO(2) ) resonances appearing in the complex of CO(2) with the ether. The experimental data, and their interpretation, is supported by MP2/6-311++G(2d,2p) calculations of the cubic and quartic force constants and of the first and higher order dipole moment derivatives required for the modelling of the Fermi and Darling-Dennison resonances observed.

摘要

研究了含有二甲醚或其完全氘代同位素以及 (12)CO(2) 或 (13)CO(2) 的液体氩气和氪气溶液的红外和拉曼光谱。这些光谱提供了有关在 CO(2) 与醚的配合物中出现的 nu(1)(CO(2))/2 nu(2)(CO(2)) 共振的新数据。实验数据及其解释得到了 MP2/6-311++G(2d,2p) 计算的立方和四次力常数以及第一和更高阶电偶极矩导数的支持，这些计算是为了模拟观察到的费米和达林-丹尼森共振而必需的。