Theoretical characterization of the gas-phase O3•••HO hydrogen-bonded complex

被引：17
|
作者：
Mansergas, Alex [1 ]
Anglada, Josep M. [1 ]
机构：
[1] CSIC, IIQAB, Dept Quim Organ Biol, Theoret & Computat Chem Grp, ES-08034 Barcelona, Spain
来源：
CHEMPHYSCHEM | 2006年 / 7卷 / 07期
关键词：
ab initio calculations; anharmonic effects; atmospheric chemistry; hydrogen bonds; ozone;
D O I：
10.1002/cphc.200600115
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：
We report a theoretical study on two gas phase hydrogen-bonded complexes formed between ozone and hydroxyl radical that have relevance to atmospheric chemistry. This study was carried out by using CASSF, CASPT2, QCISD, and CCSD(T) theoretical approaches in conjunction with the 6-311 + G(2df,2p) and aug-cc pVTZ basis sets. Both complexes have a planar structure and differ from each other in the orientation of the electronic density of the unpaired electron associated with the HO radical moiety. Our calculations predict their stabilities to be 0.87 and 0.67 kcal mol-1, respectively.
引用
收藏
页码：1488 / 1493
页数：6
相关论文
共 50 条
12345