Document Type

Article

Language

eng

Format of Original

6 p.

Publication Date

2016

Publisher

American Chemical Society

Source Publication

Journal of Physical Chemistry A

Source ISSN

1089-5639

Original Item ID

DOI: 10.1021/acs.jpca.6b04556; PubMed PMID: 27187769

Abstract

Theoretical foundation is laid out for description of permutation symmetry in the inelastic scattering processes that involve collisions of two identical molecules, within the framework of the mixed quantum/classical theory (MQCT). In this approach, the rotational (and vibrational) states of two molecules are treated quantum-mechanically, whereas their translational motion (responsible for scattering) is treated classically. This theory is applied to H2 + H2 system, and the state-to-state transition cross sections are compared versus those obtained from the full-quantum calculations and experimental results from the literature. Good agreement is found in all cases. It is also found that results of MQCT, where the Coriolis coupling is included classically, are somewhat closer to exact full-quantum results than results of the other approximate quantum methods, where those coupling terms are neglected. These new developments allow applications of MQCT to a broad variety of molecular systems and processes.

Comments

Accepted version. Journal of Physical Chemistry A, Vol. 120, No. 22 (2016): 3861-3866. DOI.

Included in

Chemistry Commons

Share

COinS