Collisional rate coefficients of SiH(X2Π) open-shell molecule induced by its collision with He(1S)

被引:2
|
作者
Tchakoua, T. [1 ,2 ]
Nsangou, M. [3 ]
Motapon, O. [2 ,4 ]
机构
[1] Natl Radiat Protect Agcy Cameroon, POB 33732, Yaounde, Cameroon
[2] Univ Douala, UFD Math Informat Appl & Phys Fondamentale, LPF, BP 24157, Douala, Cameroon
[3] Univ Maroua, Higher Teachers Training Coll, POB 46, Maroua, Cameroon
[4] Univ Maroua, Fac Sci, POB 814, Maroua, Cameroon
关键词
Open-shell; Potential energy surface; Inelastic rotational collision; Cross sections; Close-coupling; Rccsd(t); ROTATIONALLY INELASTIC-COLLISIONS; EXCITATION RATE COEFFICIENTS; POTENTIAL-ENERGY SURFACES; TEMPERATURE-DEPENDENCE; COUPLED-CLUSTER; QUANTUM SCATTERING; GROUND-STATE; HE; CHEMISTRY; SILICON;
D O I
10.1016/j.cplett.2016.12.018
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
New adiabatic potential energy surfaces (PESs) for (2)A' and (2)A '' states of SiH((XP)-P-2)-He(S-1) complex have been calculated at the restricted coupled cluster level of theory including single, double and triple excitation [RCCSD(T)]. The RKHS method was used for the analytic fit of these PESs. The resulting PESs were employed later in the close-coupling approach for the computation of the inelastic integral cross sections which take into account the fine-structure of the SiH radical. Scattering calculations, are done on a grid of collision energies large enough to ensure converged state-to-state rate coefficients for the temperature ranging from 8 K up to 300 K. (C) 2016 Elsevier B.V. All rights reserved.
引用
收藏
页码:23 / 28
页数:6
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