Ab initio dynamics: HeH+ + H2 → He + H3+ (C2ν) classical trajectories using a quantum mechanical potential‐energy surface
Ab initio dynamics: HeH+ + H2 → He + H3+ (C2ν) classical trajectories using a quantum mechanical potential‐energy surface
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从头算动力学：使用量子力学势能面的 HeH+ + H2 → He + H3+ (C2ν) 经典轨迹
DOI：
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发表时间：
1973
期刊：
影响因子：
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通讯作者：
D. Thompson
中科院分区：
文献类型：
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作者：
D. McLaughlin;D. Thompson
通过样条插值函数拟合，得到了HeH 3+基态的近Hartree-Fock从头算能量的解析表达式.然后使用插值函数来提供动力学计算所需的势能梯度。讨论了这种方法表示势能面的一般特征。计算了离子-分子反应HeH++H2 → He+H3++2.6 eV的经典轨道，该轨道被限制为遵循C2ν对称反应路径，其中没有能垒。轨道运行的条件下：相对平移能0.001和0.1298 eV和内部振动态的反应物与量子数0和2，每个轨道的初始振动相位随机选择。对结果的分析表明，产物的大部分能量（包括反应的能量）最终都是H3+的振动能;超过一半的碰撞产生了H3+。
Tabular values of near‐Hartree‐Fock ab initio energies for the ground electronic state of HeH3+ were expressed in analytical form by fitting with spline interpolation functions. The interpolation functions were then used to provide the potential‐energy gradients necessary for dynamical calculations. General features of this method for representing potential‐energy surfaces are discussed. Classical trajectories have been computed for the ion‐molecule reaction HeH++H2 → He+H3++2.6 eV, constrained to follow C2ν symmetry reaction paths for which there is no energy barrier. Trajectories were run under the conditions: relative translational energies 0.001 and 0.1298 eV and internal vibrational states of reactants with quantum numbers 0 and 2; the initial vibrational phases of each trajectory were selected randomly. Analysis of the results revealed that most of the energy available to the products (including the exothermicity of the reaction) ends up as H3+ vibrational energy; more than half of the collisions pr...