Quantum scattering study of rotational energy transfer in OH(A 2Σ+, v’=0) in collisions with He(1S)
Quantum scattering study of rotational energy transfer in OH(A 2Σ+, v’=0) in collisions with He(1S)
复制标题
OH(A 2Σ+, v’=0) 与 He(1S) 碰撞中旋转能量转移的量子散射研究
DOI：
10.1063/1.459709
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发表时间：
1990
期刊：
影响因子：
--
通讯作者：
H. Werner
中科院分区：
文献类型：
--
作者：
A. Jörg;A. D. Esposti;H. Werner
对 OH(A 2Σ+, v’=0) 与 He(1S) 热碰撞时的旋转能量转移 (RET) 进行了量子力学研究。使用耦合电子对近似 (CEPA) 和非常大的基组计算 OH(A)+He 的相互作用势。由此产生的 OH-He 电势的分析拟合被用于碰撞能量高达 5000 cm−1 的积分 RET 截面的紧耦合 (CC) 和耦合态 (CS) 计算。横截面在玻尔兹曼能量分布上积分，以产生热平均速率系数。 OH(A, v'=0) 的最低 11 个精细结构水平的状态到状态 RET 系数被计算为温度的函数。 300 K 时的理论值和最近测量值之间的一致性非常好。将 OH(A)+He 系统的数据与之前 OH(A)+Ar 系统理论研究的结果进行了比较 [A. Degli Esposti 和 H.‐J.维尔纳，J.化学。物理。 93, 3351 (1990)]。理论研究结果...
A quantum mechanical study of rotational energy transfer (RET) in OH(A 2Σ+, v’=0) in thermal collisions with He(1S) has been performed. The interaction potential of OH(A)+He was computed using the coupled electron pair approximation (CEPA) and a very large basis set. An analytical fit of the resulting OH–He potential was employed in close‐coupling (CC) and coupled states (CS) calculations of integral RET cross sections for collision energies up to 5000 cm−1. The cross sections were integrated over a Boltzmann energy distribution to yield thermally averaged rate coefficients. State‐to‐state RET coefficients for the lowest 11 fine structure levels of OH(A, v’=0) were calculated as a function of the temperature. The agreement between the theoretical and recently measured values at 300 K is very good. The data for the OH(A)+He system are compared to the results of a previous theoretical study of the OH(A)+Ar system [A. Degli Esposti and H.‐J. Werner, J. Chem. Phys. 93, 3351 (1990)]. The theoretical findings f...