VAN-DER-WAALS COMPLEXES BETWEEN COCL2, COFCL, COF2, AND CHLORINE MOLECULE - AN INFRARED MATRIX-ISOLATION AND AB-INITIO STUDY

被引：24

作者：

BOUTEILLER, Y ^{[1
]}

ABDELAOUI, O ^{[1
]}

SCHRIVER, A ^{[1
]}

SCHRIVERMAZZUOLI, L ^{[1
]}

机构：

[1] UNIV PARIS 06,PHYS MOLEC & APPL LAB,CNRS,UPR 136,F-75252 PARIS 05,FRANCE

来源：

JOURNAL OF CHEMICAL PHYSICS | 1995年 / 102卷 / 04期

关键词：

D O I：

10.1063/1.468700

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：

Due to their importance in stratosphere, spectroscopic studies of halogenated carbonyls (COF2, COFCl, COCl2) and their complexes with Cl2 are reviewed, including previously unpublished data. In particular, quantitative analysis of vCO Fermi resonance has been made for free and complexed halogenated carbonyls. Ab initio calculations have been undertaken on all these structures. The structure, complexation energy and vibrational analysis at the harmonic approximations have been calculated at the self-consistent field and Møller-Plesset 2 levels. The calculated frequency shifts are in overall agreement with the experimental data. This result was not obvious owing to the weakness of the complexes. © 1995 American Institute of Physics.

引用

页码：1731 / 1739

页数：9

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