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Mixed quantum/classical theory for rotational energy exchange in symmetric-top-rotor + linear-rotor collisions and a case study of the ND 3 + D 2 system
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 ND 3 + D 2 .
- Authors:
-
[1];
[1];
[1];
[1]
- Chemistry Department, Wehr Chemistry Building, Marquette University, Milwaukee, Wisconsin 53201-1881, USA
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1986105
- Grant/Contract Number:
- AC02-5CH11231
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Physical Chemistry Chemical Physics. PCCP
- Additional Journal Information:
- Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Volume: 25 Journal Issue: 26; Journal ID: ISSN 1463-9076
- Publisher:
- Royal Society of Chemistry (RSC)
- Country of Publication:
- United Kingdom
- Language:
- English
Citation Formats
Joy, Carolin, Mandal, Bikramaditya, Bostan, Dulat, and Babikov, Dmitri. Mixed quantum/classical theory for rotational energy exchange in symmetric-top-rotor + linear-rotor collisions and a case study of the ND 3 + D 2 system. United Kingdom: N. p., 2023.
Web. doi:10.1039/D3CP01642K.
Joy, Carolin, Mandal, Bikramaditya, Bostan, Dulat, & Babikov, Dmitri. Mixed quantum/classical theory for rotational energy exchange in symmetric-top-rotor + linear-rotor collisions and a case study of the ND 3 + D 2 system. United Kingdom. https://doi.org/10.1039/D3CP01642K
Joy, Carolin, Mandal, Bikramaditya, Bostan, Dulat, and Babikov, Dmitri. Wed .
"Mixed quantum/classical theory for rotational energy exchange in symmetric-top-rotor + linear-rotor collisions and a case study of the ND 3 + D 2 system". United Kingdom. https://doi.org/10.1039/D3CP01642K.
@article{osti_1986105,
title = {Mixed quantum/classical theory for rotational energy exchange in symmetric-top-rotor + linear-rotor collisions and a case study of the ND 3 + D 2 system},
author = {Joy, Carolin and Mandal, Bikramaditya and Bostan, Dulat and Babikov, Dmitri},
abstractNote = {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 ND 3 + D 2 .},
doi = {10.1039/D3CP01642K},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 26,
volume = 25,
place = {United Kingdom},
year = {Wed Jul 05 00:00:00 EDT 2023},
month = {Wed Jul 05 00:00:00 EDT 2023}
}
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Works referenced in this record:
Quantum-State Controlled Reaction Channels in Chemi-ionization Processes: Radiative (Optical–Physical) and Exchange (Oxidative–Chemical) Mechanisms
journal, September 2020
- Falcinelli, Stefano; Farrar, James M.; Vecchiocattivi, Franco
- Accounts of Chemical Research, Vol. 53, Issue 10
Direct observation of product-pair correlations in rotationally inelastic collisions of ND3 with D2
journal, January 2019
- Gao, Zhi; Loreau, Jérôme; van der Avoird, Ad
- Physical Chemistry Chemical Physics, Vol. 21, Issue 26
A method to constrain vibrational energy in quasiclassical trajectory calculations
journal, September 1989
- Bowman, Joel M.; Gazdy, Bela; Sun, Qiyan
- The Journal of Chemical Physics, Vol. 91, Issue 5
A simple model for correcting the zero point energy problem in classical trajectory simulations of polyatomic molecules
journal, September 1989
- Miller, William H.; Hase, William L.; Darling, Cynthia L.
- The Journal of Chemical Physics, Vol. 91, Issue 5
When Classical Trajectories Get to Quantum Accuracy: The Scattering of H 2 on Pd(111)
journal, November 2019
- Rodríguez-Fernández, A.; Bonnet, L.; Crespos, C.
- The Journal of Physical Chemistry Letters, Vol. 10, Issue 24
Inelastic Scattering of Identical Molecules within Framework of the Mixed Quantum/Classical Theory: Application to Rotational Excitations in H 2 + H 2
journal, May 2016
- Semenov, Alexander; Babikov, Dmitri
- The Journal of Physical Chemistry A, Vol. 120, Issue 22
Mixed quantum/classical theory of rotationally and vibrationally inelastic scattering in space-fixed and body-fixed reference frames
journal, November 2013
- Semenov, Alexander; Babikov, Dmitri
- The Journal of Chemical Physics, Vol. 139, Issue 17
Zero-Point Energy Leakage in Quantum Thermal Bath Molecular Dynamics Simulations
journal, November 2016
- Brieuc, Fabien; Bronstein, Yael; Dammak, Hichem
- Journal of Chemical Theory and Computation, Vol. 12, Issue 12
Rotational Spectroscopy of the NH3–H2Molecular Complex
journal, March 2017
- Surin, L. A.; Tarabukin, I. V.; Schlemmer, S.
- The Astrophysical Journal, Vol. 838, Issue 1
Energy transfer in NH 3 –He collisions
journal, September 1980
- Green, Sheldon
- The Journal of Chemical Physics, Vol. 73, Issue 6
Quantum Theory of Angular Momentum
book, October 1988
- Varshalovich, D. A.; Moskalev, A. N.; Khersonskii, V. K.
Angular Momentum in Quantum Mechanics
journal, April 1958
- Edmonds, A. R.; Mendlowitz, H.
- Physics Today, Vol. 11, Issue 4
A practical method to avoid zero-point leak in molecular dynamics calculations: Application to the water dimer
journal, April 2010
- Czakó, Gábor; Kaledin, Alexey L.; Bowman, Joel M.
- The Journal of Chemical Physics, Vol. 132, Issue 16
State-to-State Master Equation and Direct Molecular Simulation Study of Energy Transfer and Dissociation for the N2–N System
journal, July 2020
- Macdonald, Robyn L.; Torres, Erik; Schwartzentruber, Thomas E.
- The Journal of Physical Chemistry A, Vol. 124, Issue 35
A Guide to Rotations in Quantum Mechanics
journal, January 1987
- A. Morrison, Michael; A. Parker, Gregory
- Australian Journal of Physics, Vol. 40, Issue 4
Mixed Quantum/Classical Theory for Collisional Quenching of PAHs in the Interstellar Media
journal, February 2022
- Mandal, Bikramaditya; Joy, Carolin; Semenov, Alexander
- ACS Earth and Space Chemistry, Vol. 6, Issue 3
Quasi-classical trajectory study of inelastic collision energy transfer between H2CO and H2 on a full-dimensional potential energy surface
journal, October 2021
- Guo, Lifen; Wang, Wei; Liu, Yan
- Chemical Physics Letters, Vol. 781
Combustion chemistry in the twenty-first century: Developing theory-informed chemical kinetics models
journal, March 2021
- Miller, James A.; Sivaramakrishnan, Raghu; Tao, Yujie
- Progress in Energy and Combustion Science, Vol. 83
First quantum study of the rotational excitation of HCN by para-H2O: Convergence of quantum results, influence of the potential energy surface, and approximate rate coefficients of interest for cometary atmospheres.
journal, September 2019
- Dubernet, M. L.; Quintas-Sánchez, Ernesto
- Molecular Astrophysics, Vol. 16
Angular Momentum: Understanding Spatial Aspects in Chemistry and Physics
journal, December 1989
- Zare, Richard N.; Harter, William G.
- Physics Today, Vol. 42, Issue 12
Collision processes, dynamic and kinetic parameters, and energy exchanges of particles in astrochemistry reaction of NH+H2 and deuterated analogs on an interpolated potential energy surface
journal, September 2020
- Padash, Rahman; Ramazani, Shapour
- Molecular Astrophysics, Vol. 20
Mixed quantum/classical calculations of total and differential elastic and rotationally inelastic scattering cross sections for light and heavy reduced masses in a broad range of collision energies
journal, January 2014
- Semenov, Alexander; Babikov, Dmitri
- The Journal of Chemical Physics, Vol. 140, Issue 4
MQCT. I. Inelastic Scattering of Two Asymmetric-Top Rotors with Application to H 2 O + H 2 O
journal, June 2017
- Semenov, Alexander; Babikov, Dmitri
- The Journal of Physical Chemistry A, Vol. 121, Issue 26
Correlated rotational excitations in NO–CO inelastic collisions
journal, June 2022
- Tang, Guoqiang; Besemer, Matthieu; Onvlee, Jolijn
- The Journal of Chemical Physics, Vol. 156, Issue 21
Parity-Dependent Rotational Energy Transfer in CN(A2Π, ν = 4, j F1ε) + N2, O2, and CO2 Collisions
journal, March 2014
- McGurk, Stephen J.; Halpern, Joshua B.; McKendrick, Kenneth G.
- The Journal of Physical Chemistry A, Vol. 118, Issue 11
Rotationally Inelastic Molecule-Surface Scattering
journal, December 1980
- Allison, W.; Feuerbacher, B.
- Physical Review Letters, Vol. 45, Issue 25
Low-energy collisions of and with ultracold Rb atoms
journal, June 2009
- Żuchowski, Piotr S.; Hutson, Jeremy M.
- Physical Review A, Vol. 79, Issue 6
Rotational quenching of an interstellar gas thermometer: CH 3 CN⋯He collisions
journal, January 2020
- Ben Khalifa, M.; Quintas-Sánchez, E.; Dawes, R.
- Physical Chemistry Chemical Physics, Vol. 22, Issue 31
MQCT: User-ready program for calculations of inelastic scattering of two molecules
journal, July 2020
- Semenov, Alexander; Mandal, Bikramaditya; Babikov, Dmitri
- Computer Physics Communications, Vol. 252
Vibrational energy transfer in ultracold molecule-molecule collisions
journal, March 2008
- Quéméner, Goulven; Balakrishnan, Naduvalath; Krems, Roman V.
- Physical Review A, Vol. 77, Issue 3
Mixed Quantum/Classical Theory for Molecule–Molecule Inelastic Scattering: Derivations of Equations and Application to N 2 + H 2 System
journal, September 2015
- Semenov, Alexander; Babikov, Dmitri
- The Journal of Physical Chemistry A, Vol. 119, Issue 50
From Intermolecular Potentials to the Spectra of van der Waals Molecules, and Vice Versa
journal, November 1994
- van der Avoird, Ad; Wormer, Paul E. S.; Moszynski, Robert
- Chemical Reviews, Vol. 94, Issue 7
New H2O–H2O collisional rate coefficients for cometary applications
journal, September 2020
- Boursier, C.; Mandal, B.; Babikov, D.
- Monthly Notices of the Royal Astronomical Society, Vol. 498, Issue 4
Quasi-classical rate coefficient calculations for the rotational (de)excitation of H 2 O by H 2
journal, June 2007
- Faure, A.; Crimier, N.; Ceccarelli, C.
- Astronomy & Astrophysics, Vol. 472, Issue 3
Glory scattering in deeply inelastic molecular collisions
journal, March 2022
- Besemer, Matthieu; Tang, Guoqiang; Gao, Zhi
- Nature Chemistry, Vol. 14, Issue 6
Vibration-vibration and vibration-translation energy transfer in H 2 -H 2 collisions: A critical test of experiment with full-dimensional quantum dynamics
journal, March 2013
- dos Santos, S. Fonseca; Balakrishnan, N.; Forrey, R. C.
- The Journal of Chemical Physics, Vol. 138, Issue 10
Adiabatic Trajectory Approximation: A New General Method in the Toolbox of Mixed Quantum/Classical Theory for Collisional Energy Transfer
journal, January 2023
- Mandal, Bikramaditya; Joy, Carolin; Bostan, Dulat
- The Journal of Physical Chemistry Letters, Vol. 14, Issue 3
Energy transfer in rare gas collisions with self-assembled monolayers
journal, December 1997
- Bosio, Sylvie B. M.; Hase, William L.
- The Journal of Chemical Physics, Vol. 107, Issue 22
Adiabatic Trajectory Approximation within the Framework of Mixed Quantum/Classical Theory
journal, November 2020
- Mandal, Bikramaditya; Semenov, Alexander; Babikov, Dmitri
- The Journal of Physical Chemistry A, Vol. 124, Issue 47
State-to-state cross sections for rotational excitation of ortho- and para-NH3 by He and H2
journal, October 1991
- Schleipen, J.; ter Meulen, J. J.
- Chemical Physics, Vol. 156, Issue 3
Collisional excitation of NH3 by atomic and molecular hydrogen
journal, May 2017
- Bouhafs, N.; Rist, C.; Daniel, F.
- Monthly Notices of the Royal Astronomical Society, Vol. 470, Issue 2
Scattering of NH 3 and ND 3 with rare gas atoms at low collision energy
journal, November 2015
- Loreau, J.; van der Avoird, A.
- The Journal of Chemical Physics, Vol. 143, Issue 18
Quenching transitions for the rovibrational transitions of water: Ortho-H2O in collision with ortho- and para-H2
journal, November 2022
- Wiesenfeld, Laurent
- The Journal of Chemical Physics, Vol. 157, Issue 17
Hot oxygen corona at Mars and the photochemical escape of oxygen: Improved description of the thermosphere, ionosphere, and exosphere: THE MARTIAN HOT O CORONA AND ESCAPE OF O
journal, November 2015
- Lee, Yuni; Combi, Michael R.; Tenishev, Valeriy
- Journal of Geophysical Research: Planets, Vol. 120, Issue 11
Inelastic Scattering of H Atoms from Surfaces
journal, March 2021
- Bünermann, Oliver; Kandratsenka, Alexander; Wodtke, Alec M.
- The Journal of Physical Chemistry A, Vol. 125, Issue 15
Ro-vibrational quenching of CO ( v = 1) by He impact in a broad range of temperatures: A benchmark study using mixed quantum/classical inelastic scattering theory
journal, August 2013
- Semenov, Alexander; Ivanov, Mikhail; Babikov, Dmitri
- The Journal of Chemical Physics, Vol. 139, Issue 7
Mixed Quantum/Classical Approach for Description of Molecular Collisions in Astrophysical Environments
journal, May 2015
- Semenov, Alexander; Babikov, Dmitri
- The Journal of Physical Chemistry Letters, Vol. 6, Issue 10
Mixed quantum/classical theory for inelastic scattering of asymmetric-top-rotor + atom in the body-fixed reference frame and application to the H 2 O + He system
journal, September 2014
- Semenov, Alexander; Dubernet, Marie-Lise; Babikov, Dmitri
- The Journal of Chemical Physics, Vol. 141, Issue 11
Collisional energy transfer in the CO–CO system
journal, January 2022
- Żółtowski, Michał; Loreau, Jérôme; Lique, François
- Physical Chemistry Chemical Physics, Vol. 24, Issue 19
Velocity map imaging of ions and electrons using electrostatic lenses: Application in photoelectron and photofragment ion imaging of molecular oxygen
journal, September 1997
- Eppink, André T. J. B.; Parker, David H.
- Review of Scientific Instruments, Vol. 68, Issue 9
The role of rotation in the vibrational relaxation of water by hydrogen molecules
journal, September 2005
- Faure, Alexandre; Wiesenfeld, Laurent; Wernli, Michael
- The Journal of Chemical Physics, Vol. 123, Issue 10
Rotational spectroscopy and bound state calculations of deuterated NH3–H2 van der Waals complexes
journal, March 2021
- Tarabukin, I. V.; Surin, L. A.; Hermanns, M.
- Journal of Molecular Spectroscopy, Vol. 377
State-to-State Differential Cross Sections for Inelastic Collisions of NO Radicals with para-H2 and ortho-D2
journal, September 2017
- Gao, Zhi; Vogels, Sjoerd N.; Besemer, Matthieu
- The Journal of Physical Chemistry A, Vol. 121, Issue 40
Time-Dependent Wave Packet Dynamics Calculations of Cross Sections for Ultracold Scattering of Molecules
journal, April 2018
- Huang, Jiayu; Liu, Shu; Zhang, Dong H.
- Physical Review Letters, Vol. 120, Issue 14
The semiclassical treatment of molecular roto/vibrational energy transfer
journal, June 1984
- Billing, G. D.
- Computer Physics Reports, Vol. 1, Issue 5
Resonances in rotationally inelastic scattering of NH3 and ND3 with H2
journal, July 2015
- Ma, Qianli; van der Avoird, Ad; Loreau, Jérôme
- The Journal of Chemical Physics, Vol. 143, Issue 4
Angular Momentum
journal, June 1963
- Brink, D. M.; Satchler, G. R.; Danos, Michael
- Physics Today, Vol. 16, Issue 6
Quantum-State Resolved Bimolecular Collisions of Velocity-Controlled OH with NO Radicals
journal, November 2012
- Kirste, M.; Wang, X.; Schewe, H. C.
- Science, Vol. 338, Issue 6110
Master Equation Methods in Gas Phase Chemical Kinetics
journal, September 2006
- Miller, James A.; Klippenstein, Stephen J.
- The Journal of Physical Chemistry A, Vol. 110, Issue 36
Inelastic scattering and chemisorption of CO on a Pt(111) surface
journal, January 1984
- Billing, G. D.
- Chemical Physics, Vol. 86, Issue 3
A quantum-mechanical investigation of O(3P) + CO scattering cross sections at superthermal collision energies
journal, October 2022
- Chhabra, Sanchit; Gacesa, Marko; Khalil, Malathe S.
- Monthly Notices of the Royal Astronomical Society, Vol. 519, Issue 1
Ultracold rotational quenching of NCCN scattering with 3He and 4He
journal, January 2020
- Kumar, Sanchit; Kushwaha, Apoorv; Kaur, Rajwant
- Chemical Physics Letters, Vol. 738
Scattering resonances in slow NH 3 –He collisions
journal, February 2012
- Gubbels, Koos B.; Meerakker, Sebastiaan Y. T. van de; Groenenboom, Gerrit C.
- The Journal of Chemical Physics, Vol. 136, Issue 7