Communication: Vibrational relaxation of CO(1Σ) in collision with Ar(1S) at temperatures relevant to the hypersonic flight regime

被引：6

作者：

Denis-Alpizar, Otoniel ^{[1
]}

Bemish, Raymond J. ^{[2
]}

Meuwly, Markus ^{[1
,3
]}

机构：

[1] Univ Basel, Dept Chem, Klingelbergstr 80, CH-4056 Basel, Switzerland

[2] Air Force Res Lab, Space Vehicles Directorate, Kirtland AFB, NM 87117 USA

[3] Brown Univ, Dept Chem, Providence, RI 02912 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2017年 / 146卷 / 11期

基金：

瑞士国家科学基金会;

关键词：

CHEMICAL-KINETIC PROBLEMS; FUTURE NASA MISSIONS; ENERGY FLOW; MOLECULES; MODEL; ENTRIES; RULE;

D O I：

10.1063/1.4978498

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：

Vibrational energy relaxation (VER) of diatomics following collisions with the surrounding medium is an important elementary process for modeling high-temperature gas flow. VER is characterized by two parameters: the vibrational relaxation time tau(vib) and the state relaxation rates. Here the vibrational relaxation of CO(v = 0 <- v = 1) in Ar is considered for validating a computational approach to determine the vibrational relaxation time parameter (p tau(vib)) using an accurate, fully dimensional potential energy surface. For lower temperatures, comparison with experimental data shows very good agreement whereas at higher temperatures (up to 25 000 K), comparisons with an empirically modified model due to Park confirm its validity for CO in Ar. Additionally, the calculations provide insight into the importance of Delta v > 1 transitions that are ignored in typical applications of the Landau-Teller framework. Published by AIP Publishing.

引用

页数：4

共 36 条

[1] Investigation of oxygen vibrational relaxation by quasi-classical trajectory method [J].

Andrienko, Daniil ;

Boyd, Iain D. .

CHEMICAL PHYSICS, 2015, 459 :1-13

[2] High fidelity modeling of thermal relaxation and dissociation of oxygen [J].

Andrienko, Daniil A. ;

Boyd, Iain D. .

PHYSICS OF FLUIDS, 2015, 27 (11)

[3] An improved potential energy surface and multi-temperature quasiclassical trajectory calculations of N2 + N2 dissociation reactions [J].

Bender, Jason D. ;

Valentini, Paolo ;

Nompelis, Ioannis ;

Paukku, Yuliya ;

Varga, Zoltan ;

Truhlar, Donald G. ;

Schwartzentruber, Thomas ;

Candler, Graham V. .

JOURNAL OF CHEMICAL PHYSICS, 2015, 143 (05)

[4] Quasiclassical trajectory method for molecular scattering processes: necessity of a weighted binning approach [J].

Bonnet, L ;

Rayez, JC .

CHEMICAL PHYSICS LETTERS, 1997, 277 (1-3) :183-190

[5] Intramolecular vibrational relaxation in aromatic molecules. 2: An experimental and computational study of pyrrole and triazine near the IVR threshold [J].

Callegari, A ;

Pearman, R ;

Choi, S ;

Engels, P ;

Srivastava, H ;

Gruebele, M ;

Lehmann, KK ;

Scoles, G .

MOLECULAR PHYSICS, 2003, 101 (4-5) :551-568

[6] Communication: Equilibrium rate coefficients from atomistic simulations: The O(3P) + NO(2Π) → O2(X3Σg-) + N(4S) reaction at temperatures relevant to the hypersonic flight regime [J].

Castro-Palacio, Juan Carlos ;

Bemish, Raymond J. ;

Meuwly, Markus .

JOURNAL OF CHEMICAL PHYSICS, 2015, 142 (09)

[7] Computational study of collisions between O(3P) and NO(2Π) at temperatures relevant to the hypersonic flight regime [J].

Castro-Palacio, Juan Carlos ;

Nagy, Tibor ;

Bemish, Raymond J. ;

Meuwly, Markus .

JOURNAL OF CHEMICAL PHYSICS, 2014, 141 (16)

[8]

Daan F., 2002, UNDERSTANDING MOL SI

[9] Reactive collisions for NO(2II) + N(4S) at temperatures relevant to the hypersonic flight regime [J].

Denis-Alpizar, Otoniel ;

Bemish, Raymond J. ;

Meuwly, Markus .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 19 (03) :2392-2401

[10] Vibrational energy flow and chemical reactions [J].

Gruebele, M ;

Wolynes, PG .

ACCOUNTS OF CHEMICAL RESEARCH, 2004, 37 (04) :261-267

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