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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

文献类型：期刊论文

作者Shu, Yinan2,3; Kryven, Joanna2,3; Sampaio de Oliveira-Filho, Antonio Gustavo4,5,6; Zhang, Linyao2,3; Song, Guo-Liang2,3,9; Li, Shaohong L.1,2,3; Meana-Paeda, Ruben2,3,10; Fu, Bina4,5,7,8; Bowman, Joel M.4,5; Truhlar, Donald G.2,3
刊名JOURNAL OF CHEMICAL PHYSICS
出版日期2019-09-14
卷号151期号:10页码:25
ISSN号0021-9606
DOI10.1063/1.5111547
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.
WOS关键词DEGENERATE PERTURBATION-THEORY ; CONICAL INTERSECTIONS ; DYNAMICAL CORRELATION ; ELECTRONIC STATES ; COLLISIONS ; PHOTODISSOCIATION ; FOURFOLD ; RADICALS ; OH(A(2)SIGMA(+)) ; TRANSFORMATION
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)
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.

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来源：大连化学物理研究所

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