Theoretical Study on the Photodissociation Mechanism of CH3SO2Cl

Luo Cheng; Zhu Ping; Yang Guo; Guo Bing; Duan Xuemei

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Theoretical Study on the Photodissociation Mechanism of CH3SO2Cl

Luo Cheng 1,Zhu Ping 1,Yang Guo 1,Guo Bing 1,Duan Xuemei 2 * #

1.Institute of Research & Development, Centre Testing International Corporation

2.Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University

*Correspondence author

#Submitted by

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Funding: Doctor Foundation by the Ministry of Education （No.20070183124）

Opened online:19 January 2011

Accepted by: none

Citation: Luo Cheng ,Zhu Ping ,Yang Guo .Theoretical Study on the Photodissociation Mechanism of CH3SO2Cl[OL]. [19 January 2011] http://en.paper.edu.cn/en_releasepaper/content/4405806

In this paper, the vertical excitation energies to the low-lying excited states of CH3SO2Cl have been calculated at both the MS-CASPT2//SA-CASSCF and TDDFT levels. The PESs of the S1 and S2 states, which are closely related to the 193 nm photodissociation, were constructed at the TDDFT(CAM-B3LYP) level governing the S－CH3 and S－Cl motions. On the basis of the calculated PESs, in both S1 and S2 states repulsive features and clear energy barriers were found in the S－Cl and S－CH3 directions, respectively. The non-radiative process based on surface intersection between S1 and S0 was considered and a classical trajectory calculation was carried out at the SA-CASSCF(6,5) level. According to the calculated PESs and trajectory result, it is concluded that both the adiabatic dissociation and internal conversion from S1 to S0 via surface crossing play important roles in the photodissociation, which is in good agreement with the experimental reports.

Keywords:computational chemistry; photodissociation; CASPT2; TDDFT; CH3SO2Cl

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