Document Type

Article

Language

eng

Format of Original

13 p.

Publication Date

1-28-2016

Publisher

American Chemical Society

Source Publication

journal of Physical Chemistry A

Source ISSN

1089-5639

Original Item ID

DOI: 10.1021/acs.jpca.5b09569

Abstract

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. Benchmark studies are carried out for several quite different molecular systems (N2 + Na, H2 + He, CO + He, CH3 + He, H2O + He, HCOOCH3 + He, and H2 + N2) 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-quantum calculations at low energies.

Comments

Accepted version. Journal of Physical Chemistry A, Vol. 120, No. 3 (January 28, 2016): 319-331. DOI. © 2015 American Chemical Society. Used with permission.

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