Nonadiabatic Reactive Quenching of OH(A(2)S???????(+)) by H-2: Origin of High Vibrational Excitation in the H2O Product

Han, Shanyu1; Zhao, Bin2; Conte, Riccardo3; Malbon, Christopher L.4,5; Bowman, Joel M.6,7; Yarkony, David R.4; Guo, Hua1

2022-09-01

10.1021/acs.jpca.2c05704

JOURNAL OF PHYSICAL CHEMISTRY A   Impact Factor & Quartile

1089-5639

1520-5215

The nonadiabatic dynamics of the reactive quenching channel of the OH(A2 sigma+) + H2/D2 collisions is investigated with a semiclassical surface hopping method, using a recently developed four-state diabatic potential energy matrix (DPEM). In agreement with experimental observations, the H2O/HOD products are found to have significant vibrational excitation. Using a Gaussian binning method, the H2O vibrational state distribution is determined. The preferential energy disposal into the product vibrational modes is rationalized by an extended Sudden Vector Projection model, in which the h and g vectors associated with the conical intersection are found to have large projections with the product normal modes. However, our calculations did not find significant insertion trajectories, suggesting the need for further improvement of the DPEM.

SCI

English

Others

Department of Energy[DE- SC0015997]

Chemistry ; Physics

Chemistry, Physical ; Physics, Atomic, Molecular & Chemical

WOS:000859900700001

AMER CHEMICAL SOC

CHEMISTRY

Web of Science

1.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA
2.Southern Univ Sci & Technol, Dept Chem, Shenzhen 518055, Peoples R China
3.Univ Milan, Dipartimento Chim, I-20133 Milan, Italy
4.Johns Hopkins Univ, Dept Chem, Baltimore, MD 21218 USA
5.Yale Univ, Dept Chem, New Haven, CT 06520 USA
6.Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA
7.Emory Univ, Dept Chem, Atlanta, GA 30322 USA

Han, Shanyu,Zhao, Bin,Conte, Riccardo,et al. Nonadiabatic Reactive Quenching of OH(A(2)S???????(+)) by H-2: Origin of High Vibrational Excitation in the H2O Product[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2022.

Han, Shanyu.,Zhao, Bin.,Conte, Riccardo.,Malbon, Christopher L..,Bowman, Joel M..,...&Guo, Hua.(2022).Nonadiabatic Reactive Quenching of OH(A(2)S???????(+)) by H-2: Origin of High Vibrational Excitation in the H2O Product.JOURNAL OF PHYSICAL CHEMISTRY A.

Han, Shanyu,et al."Nonadiabatic Reactive Quenching of OH(A(2)S???????(+)) by H-2: Origin of High Vibrational Excitation in the H2O Product".JOURNAL OF PHYSICAL CHEMISTRY A (2022).