O++H2（v = 0，j = 0）→OH++H离子 - 分子反应及其同位素变体（D2，HD）的含时量子动力学研究
Time dependent quantum dynamics study of the O++H2(v=0,j=0)-->OH++H ion-molecule reaction and isotopic variants (D2,HD).
作者信息
Martínez Rodrigo, Sierra José Daniel, Gray Stephen K, González Miguel
机构信息
Departmento de Química, Universidad de La Rioja, C/Madre de Dios 51, 26006 Logroño, Spain.
出版信息
J Chem Phys. 2006 Oct 28;125(16):164305. doi: 10.1063/1.2359727.
The time dependent real wave packet method using the helicity decoupling approximation was used to calculate the cross section evolution with collision energy (excitation function) of the O++H2(v=0,j=0)-->OH++H reaction and its isotopic variants with D2 and HD, using the best available ab initio analytical potential energy surface. The comparison of the calculated excitation functions with exact quantum results and experimental data showed that the present quantum dynamics approach is a very useful tool for the study of the selected and related systems, in a quite wide collision energy interval (approximately 0.0-1.1 eV), involving a much lower computational cost than the quantum exact methods and without a significant loss of accuracy in the cross sections.
采用螺旋度解耦近似的含时实波包方法，利用现有的最佳从头算解析势能面，计算了(O^{+}+H_{2}(v = 0,j = 0)\to OH^{+}+H)反应及其与(D_{2})和(HD)的同位素变体的碰撞能量（激发函数）相关的截面演化。将计算得到的激发函数与精确量子结果和实验数据进行比较，结果表明，在相当宽的碰撞能量区间（约(0.0 - 1.1)eV）内，当前的量子动力学方法是研究选定的相关体系的非常有用的工具，与量子精确方法相比，其计算成本低得多，且截面精度没有明显损失。
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