Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited (2)sigma(+) state of OH by molecular hydrogen

doi:10.1063/1.5111547

	Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited (2)sigma(+) state of OH by molecular hydrogen
	Shu, Yinan 2,3; Kryven, Joanna 2,3; Sampaio de Oliveira-Filho, Antonio Gustavo 4,5,6; Zhang, Linyao 2,3; Song, Guo-Liang 2,3,9; Li, Shaohong L.1,2,3; Meana-Paeda, Ruben 2,3,10; Fu, Bina 4,5,7,8; Bowman, Joel M.4,5; Truhlar, Donald G.2,3
刊名	JOURNAL OF CHEMICAL PHYSICS
	2019-09-14
卷号	151 期号:10 页码:25
ISSN号	0021-9606
DOI	10.1063/1.5111547
通讯作者	Truhlar, Donald G.(truhlar@umn.edu)
英文摘要	We have employed extended multiconfiguration quasidegenerate perturbation theory, fourfold-way diabatic molecular orbitals, and configurational uniformity to develop a global three-state diabatic representation of the potential energy surfaces and their couplings for the electronically nonadiabatic reaction OH* + H-2 -> H2O + H, where * denotes electronic excitation to the A (2)sigma(+) state. To achieve sign consistency of the computed diabatic couplings, we developed a graphics processing unit-accelerated algorithm called the cluster-growing algorithm. Having obtained consistent signs of the diabatic couplings, we fit the diabatic matrix elements (which consist of the diabatic potentials and the diabatic couplings) to analytic representations. Adiabatic potential energy surfaces are generated by diagonalizing the 3 x 3 diabatic potential energy matrix. The comparisons between the fitted and computed diabatic matrix elements and between the originally computed adiabatic potential energy surfaces and those generated from the fits indicate that the current fit is accurate enough for dynamical studies, and it may be used for quantal or semiclassical dynamics calculations.
资助项目	U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences[DE-SC0015997] ; Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior-Brasil (CAPES)[001] ; Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq)[306830/2018-3] ; Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq)[421077/2018-2]
WOS关键词	DEGENERATE PERTURBATION-THEORY ; CONICAL INTERSECTIONS ; DYNAMICAL CORRELATION ; ELECTRONIC STATES ; COLLISIONS ; PHOTODISSOCIATION ; FOURFOLD ; RADICALS ; OH(A(2)SIGMA(+)) ; TRANSFORMATION
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000486007100012
资助机构	U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences ; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences ; Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior-Brasil (CAPES) ; Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior-Brasil (CAPES) ; Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq) ; Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq) ; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences ; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences ; Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior-Brasil (CAPES) ; Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior-Brasil (CAPES) ; Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq) ; Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq) ; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences ; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences ; Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior-Brasil (CAPES) ; Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior-Brasil (CAPES) ; Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq) ; Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq) ; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences ; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences ; Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior-Brasil (CAPES) ; Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior-Brasil (CAPES) ; Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq) ; Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq)
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/172818]
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
通讯作者	Truhlar, Donald G.
作者单位	1.Google LLC, 1600 Amphitheatre Pkwy, Mountain View, CA 94043 USA 2.Univ Minnesota, Dept Chem, Chem Theory Ctr, Minneapolis, MN 55455 USA 3.Univ Minnesota, Supercomp Inst, Minneapolis, MN 55455 USA 4.Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA 5.Emory Univ, Dept Chem, Atlanta, GA 30322 USA 6.Univ Sao Paulo, Dept Quim, Lab Comp Espect & Cinet, Fac Filosofia Ciencias & Letras Ribeirao Preto, BR-14040901 Ribeirao Preto, SP, Brazil 7.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China 8.Chinese Acad Sci, Ctr Theoret & Computat Chem, Dalian Inst Chem Phys, Dalian 116023, Peoples R China 9.Univ Fudan, Dept Chem, Shanghai 200433, Peoples R China 10.NIH, Bldg 10, Bethesda, MD 20892 USA
推荐引用方式 GB/T 7714	Shu, Yinan,Kryven, Joanna,Sampaio de Oliveira-Filho, Antonio Gustavo,et al. Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited (2)sigma(+) state of OH by molecular hydrogen[J]. JOURNAL OF CHEMICAL PHYSICS,2019,151(10):25.
APA	Shu, Yinan.,Kryven, Joanna.,Sampaio de Oliveira-Filho, Antonio Gustavo.,Zhang, Linyao.,Song, Guo-Liang.,...&Truhlar, Donald G..(2019).Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited (2)sigma(+) state of OH by molecular hydrogen.JOURNAL OF CHEMICAL PHYSICS,151(10),25.
MLA	Shu, Yinan,et al."Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited (2)sigma(+) state of OH by molecular hydrogen".JOURNAL OF CHEMICAL PHYSICS 151.10(2019):25.