Quantum calculations of H2-H2 collisions: From ultracold to thermal energies

被引:54
作者
Quemener, Goulven [1 ]
Balakrishnan, Naduvalath [1 ]
机构
[1] Univ Nevada, Dept Chem, Las Vegas, NV 89154 USA
基金
美国国家科学基金会;
关键词
hydrogen neutral molecules; molecule-molecule collisions; potential energy surfaces; rotational-vibrational energy transfer; Schrodinger equation; COLD; MOLECULES; GAS;
D O I
10.1063/1.3081225
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We present quantum dynamics of collisions between two para-H-2 molecules from low (10(-3) K) to high collision energies (1 eV). The calculations are carried out using a quantum scattering code that solves the time-independent Schrodinger equation in its full dimensionality without any decoupling approximations. The six-dimensional potential energy surface for the H-4 system developed by Boothroyd [J. Chem. Phys. 116, 666 (2002)] is used in the calculations. Elastic, inelastic, and state-to-state cross sections as well as rate coefficients from T=1 K to 400 K obtained from our calculations are compared with available experimental and theoretical results. Overall, good agreement is obtained with previous studies.
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页数:9
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