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Vibrational deactivation in O(3P) + N2 collisions: from an old problem towards its solution
被引:10
|作者:
Hong, Qizhen
[1
,2
]
Bartolomei, Massimiliano
[3
]
Pirani, Fernando
[4
]
Esposito, Fabrizio
[5
]
Sun, Quanhua
[1
,2
]
Coletti, Cecilia
[6
]
机构:
[1] Chinese Acad Sci, Inst Mech, State Key Lab High Temp Gas Dynam, Beijing 100190, Peoples R China
[2] Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China
[3] CSIC, Inst Fis Fundamental, C Serrano 123, Madrid, Spain
[4] Univ Perugia, Dipartimento Chim Biol & Biotecnol, Via Elce Sotto 8, I-06183 Perugia, Italy
[5] CNR, Ist Sci Tecnol Plasmi, Sede Secondaria Bari, Via Amendola 122-D, I-70126 Bari, Italy
[6] Univ G dAnnunzio, Dipartimento Farm, Via Vestini, I-66100 Chieti, Italy
基金:
中国国家自然科学基金;
关键词:
vibrational relaxation;
non-adiabatic transitions;
N-2 + O collisions;
V-T rate coefficients;
V-E rate coefficients;
POTENTIAL-ENERGY SURFACES;
RATE CONSTANTS;
AB-INITIO;
CROSS-SECTIONS;
ATOMIC OXYGEN;
PLUS NO(X;
RELAXATION;
DYNAMICS;
COLLISIONS;
N2;
D O I:
10.1088/1361-6595/ac86f3
中图分类号:
O35 [流体力学];
O53 [等离子体物理学];
学科分类号:
070204 ;
080103 ;
080704 ;
摘要:
In a recent communication [2021 Phys. Chem. Chem. Phys. 23 15475-79] we showed that the correct modelling of vibrational quenching events in O + N-2(v) collisions, a fundamental process in air plasmas, requires the detailed representation of intermediate and asymptotic regions of the interaction and the inclusion of several types of processes as vibration to translation (V-T) and vibro-electronic (V-E) energy transfer. For the first time from the publication of experimental results in the 70's, we obtained theoretical results in agreement with experiments, even at room temperature. In the present work we extend the approach to better describe non-adiabatic V-E deactivation and include the evaluation of the role of the higher excited singlet N2O surface, characterized by new high quality ab initio calculations, to that of the triplet pi and sigma ones. Within this framework, we calculate V-T, V-E and the corresponding total vibrational relaxation rate coefficients for initial vibrational N-2(v) quantum numbers up to v = 10 in a wide temperature range (200-10 000 K). These data are of uttermost importance for the modelling of air plasmas, of earth's and planetary atmospheres and for the design and construction of aircrafts and air-breathing propulsion systems for very low earth orbit (VLEO) satellites.
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页数:16
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