The microscopic formation mechanism of O+H2 products from photodissociation of H2O |
| |
| Affiliation: | 1.Kuang Yaming Honors School,Jiangsu Key Laboratory of Vehicle Emissions Control,Nanjing University,Nanjing,210023,China;2.Institute of Theoretical and Computational Chemistry,Key Laboratory of Mesoscopic Chemistry,School of Chemistry and Chemical Engineering,Nanjing University,Nanjing,210023,China |
| |
| Abstract: | Photodissociation dynamics of water involving its B electronic states yielding OH(A2Σ+/X2Π)+H(2S)products has been intensively investi-gated by both experimental and theoretical studies[1].Theoretically,the Dobbyn-Knowles potential energy surfaces(DK PESs)[2]based on limited complete active space self-consistent field(CASSCF)points were used in dynamic studies for water photodissociation and O+H2 reaction about 20 years ago,but the accuracy is not enough to meet current re-quirements. |
| |
| Keywords: | mechanism microscopic todi from dissociation formation products |
| 本文献已被 万方数据 等数据库收录！ |
|
