Potential energy surfaces for the molecular and free radical dissociations of H2CS,F2CS and Cl2CS: An ab initio SCF MO study |
| |
| Affiliation: | 1. Key Laboratory of Inorganic-Organic Hybrid Functional Material Chemistry, Ministry of Education, Tianjin Normal University, Tianjin 300387, China;2. Tianjin Key Laboratory of Structure and Performance for Functional Molecule, College of Chemistry, Tianjin Normal University, Tianjin 300387, China;1. Department of Chemistry, Youngstown State University, Youngstown, OH 44555 USA;2. Instituto de Química Médica (CSIC), Juan de la Cierva, 3, E-28006 Madrid, Spain |
| |
| Abstract: | Energies along the planar symmetric (C2v) and planar assymetric (Cs paths to molecular dissociation of the ground state thiocarbonyl halides, F2CS and Cl2CS, together with their transition state geometries, have been calculated by ab initio SCF MO methods using the STO-3G and 4-31G basis sets. For comparison, results on H2CS at similar levels of calculation are also included in this report. In addition, the 4-31G** basis set has been employed to predict the geometries of the ground state species and the endothermicities of their free radical dissociations. The results of experiments in which the lowest excited singlet states of these molecules have been photoexcited are interpreted in light of these calculations. Thermodynamic data for both molecular and free radical dissociations are evaluated and discussed. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
