Quantum wave packet calculation of the O(³P) + H₂ reaction on the new potential energy surfaces for the two lowest states

详细信息    查看全文

• 作者：Hongsheng Zhai ; Peiyu Zhang ; Panwang Zhou ; ^{pwzhou@dicp.ac.cn}
• 关键词：Aguado&ndash ; Paniagua function ; Quantum dynamics ; Rate coefficient
• 刊名：Computational and Theoretical Chemistry
• 出版年：2012
• 出版时间：15 April, 2012
• 年：2012
• 卷：986
• 期：Complete
• 页码：25-29
• 全文大小：575 K

文摘

New accurate potential energy surfaces (PESs) for the lowest states (³A?and ³A? of the O(³P) + H₂ reaction are proposed using an ab initio multireference configuration interaction method (MRCI) with Davidson correction and a large orbital basis set (aug-cc-pv5z). The many-body expansion procedure is employed to describe the analytical PES function. The topographical features of the new global PESs are presented and compared with previous surfaces. The quantum reaction scattering dynamics calculations are carried out over the collision energies range of 0.3-1.0 eV on the new PESs. The integral cross-sections and rate coefficients for the title reaction were calculated. The calculated coefficients are lower than the experimental ones at the low temperature.