Mixed quantum/classical theory for rotational energy exchange in symmetric-top-rotor + linear-rotor collisions and a case study of the ND<sub>3</sub> + D<sub>2</sub> system-Reference-Cited by-同舟云学术

Mixed quantum/classical theory for rotational energy exchange in symmetric-top-rotor + linear-rotor collisions and a case study of the ND₃ + D₂ system

Published:2023 Issue:26 Volume:25 Page:17287-17299
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Joy Carolin¹^ORCID,Mandal Bikramaditya¹^ORCID,Bostan Dulat¹^ORCID,Babikov Dmitri¹^ORCID

Affiliation:

1. Chemistry Department, Wehr Chemistry Building, Marquette University, Milwaukee, Wisconsin 53201-1881, USA

Abstract

The extension of mixed quantum/classical theory (MQCT) to describe collisional energy transfer is developed for a symmetric-top-rotor + linear-rotor system and is applied to ND3 + D2.

Funder

Division of Chemistry

Division of Computer and Network Systems

U.S. Department of Energy

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP01642K

Reference70 articles.

1. Combustion chemistry in the twenty-first century: Developing theory-informed chemical kinetics models

2. Parity-Dependent Rotational Energy Transfer in CN(A2Π, ν = 4, j F1ε) + N2, O2, and CO2 Collisions

3. State-to-State Master Equation and Direct Molecular Simulation Study of Energy Transfer and Dissociation for the N2–N System

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