US EPA

8432942 

Journal Article 

Quantum chemical calculations of spectroscopic propeties for chloryl chloride, ClClO2, and other Cl2O2 isomers 

Christen, D; Mack, HG; Mã¼Ller, HSP 

1999 

Yes 

Journal of Molecular Structure
ISSN: 0022-2860
EISSN: 1872-8014 

509 

1-3 

137-151 

English 

10.1016/S0022-2860(99)00216-1 

Quantum chemical calculations at various levels of theory have been performed in order to derive spectroscopically relevant parameters for the isomers of Cl2O2: chloryl chloride, ClClO2, dichlorine peroxide, ClOOCl, and chlorine chlorite, ClOClO. For ClClO2 an extended comparison with experimental data was possible. It was concluded that density functional theory (DFT) calculations using hybrid functionals (B3PW91, B3LYP) with various basis sets reproduced the experimental data quite well. The same is true for ClOClO (for which much less experimental data are available, however), but not for the peroxide, ClOOCl. Here extended ab initio calculations yielded better agreement, but peroxides, in general, seem to cause substantial problems for theoretical modeling. 

Cl2O2 isomers; Quantum chemical calculations; Spectroscopic properties