Reactivity of the ground and excited spin-orbit states for the reaction of the F(P-2(3/2),P-2(1/2)) with D-2

	Reactivity of the ground and excited spin-orbit states for the reaction of the F(P-2(3/2),P-2(1/2)) with D-2
	Zhang, Y ; Xie, TM ; Han, KL
刊名	journal of physical chemistry a
	2003-12-18
卷号	107 期号:50 页码:10893-10896
英文摘要	in this paper, we present a time-dependent quantum wave packet calculation based on the alexander-stark-werner (asw) potential energy surfaces (pess) to study the reactivity of the ground and excited spin-orbit states for the reaction of f(p-2(3/2),p-2(1/2)) with d-2 (nu = j = 0). the reaction probabilities and the integral cross sections are calculated. furthermore, the multistate cross sections are compared with the single-state calculation. the multistate cross section is smaller than the single-state calculation at higher collision energy. the effect of the nonadiabatic coupling becomes more and more obvious as the collision energy increases. the overall reactivity of the excited state of f is, at most, 25% of that of the ground spin-orbit states. the threshold energy of the f(p-2(3/2)) + d-2 reaction is similar to0.10 kcal/mol. the contributions of the excited state of f are 0.9% and 3.1% of the total average rate constant, at 200 and 500 k, respectively. the effect of the excited spin-orbit state rate constant to the average rate constant is very small but grows slowly as the temperature increases.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical ; physics, atomic, molecular & chemical
研究领域[WOS]	chemistry ; physics
关键词[WOS]	electronic nonadiabatic transitions ; mechanical angular-distributions ; differential cross-sections ; potential-energy surfaces ; f+h-2 reaction ; f+d-2->df+d reaction ; rate constants ; quantum ; scattering ; collisions
收录类别	SCI
语种	英语
WOS记录号	WOS:000187279000005
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/138260]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	1.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat Chem, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Y,Xie, TM,Han, KL. Reactivity of the ground and excited spin-orbit states for the reaction of the F(P-2(3/2),P-2(1/2)) with D-2[J]. journal of physical chemistry a,2003,107(50):10893-10896.
APA	Zhang, Y,Xie, TM,&Han, KL.(2003).Reactivity of the ground and excited spin-orbit states for the reaction of the F(P-2(3/2),P-2(1/2)) with D-2.journal of physical chemistry a,107(50),10893-10896.
MLA	Zhang, Y,et al."Reactivity of the ground and excited spin-orbit states for the reaction of the F(P-2(3/2),P-2(1/2)) with D-2".journal of physical chemistry a 107.50(2003):10893-10896.