Recent Advances in Development and Applications of the Mixed Quantum/Classical Theory for Inelastic Scattering

被引:30
作者
Babikov, Dmitri [1 ]
Semenov, Alexander [1 ]
机构
[1] Marquette Univ, Dept Chem, Wehr Chem Bldg, Milwaukee, WI 53201 USA
基金
美国国家科学基金会;
关键词
COLLISIONAL ENERGY-TRANSFER; HEAVY-PARTICLE COLLISIONS; ROTATIONAL-EXCITATION; CROSS-SECTIONS; DYNAMICS; MOLECULES; DISSOCIATION; SURFACES; OZONE; WATER;
D O I
10.1021/acs.jpca.5b09569
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
A mixed quantum/classical approach to inelastic scattering (MQCT) is developed in which the relative motion of two collision partners is treated classically, and the rotational and vibrational motion of each molecule is treated, quantum Mechanically,. The Cases of molecule + atom and molecule + molecule are considered including diatomics, symmetric-top rotors, and asymmetric-top rotor molecules. Phase information is taken into consideration) permitting calculations of elastic and inelastic, total and differential cross sections for excitation and quenching. The method is numerically efficient and intrinsically parallel. The scaling law of MQCT is favorable, which enables calculations at high collision energies and for complicated molecules.) He Benchmark studies are carried out for several quite different molecular systems :(N-2 + Na, H-2 + He, CO + He, CH3 He, H2O + He, HCOOCH3 + He, and H-2 + N-2) in a broad range of collision energies, which demonstrates that MQCT is a viable approach to inelastic scattering. At higher collision energies it can confidently replace the computationally expensive full-quantum calculations. At low collision energies and for low-mass systems results of MQCT are less accurate but are still reasonable. A proposal is made for blending MQCT calculations at higher energies with full calculations at low energies.
引用
收藏
页码:319 / 331
页数:13
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