Quantum dynamical study of the O(D1)+HCl reaction employing three electronic state potential energy surfaces

Abstract

Kinetic and dynamic studies of the Cl(2 P u) + H2O( X ̃ 1 A 1) → HCl( X ̃ 1Σ+) + OH( X ̃ 2Π) reaction on an ab initio based full-dimensional global potential energy surface of the ground electronic state of ClH2O J. Chem. Phys. 139, 074302 (2013) Quantum dynamical calculations are reported for the title reaction, for both product arrangement channels and using potential energy surfaces corresponding to the three electronic states, 1 1 AЈ, 2 1 AЈ, and 1 1 AЉ, which correlate with both reactants and products. The calculations have been performed for J = 0 using the time-dependent real wavepacket approach by Gray and Balint-Kurti ͓J. Chem. Phys. 108, 950 ͑1998͔͒. Reaction probabilities for both product arrangement channels on all three potential energy surfaces are presented for total energies between 0.1 and 1.1 eV. Product vibrational state distributions at two total energies, 0.522 and 0.722 eV, are also presented for both channels and all three electronic states. Product rotational quantum state distributions are presented for both product arrangement channels and all three electronic states for the first six product vibrational states.

Quantum wavepacket exploration of isolated high-order harmonic attosecond pulse generation: from two-color scheme to three-color scheme

“…The standard second-order split-operator method is used to depict the advancement of the wave-packet [38][39][40],…”

The stereodynamics of the O (D-1) plus HCl reaction and its isotopic variants (DCl)

“…Theoretically, a number of potential energy surfaces (PESs) [12][13][14][15][16][17][18] were constructed for O ( 1 D) + HCl reaction. Based on these PESs, many of the QCT [12,13,[17][18][19][20][21] and quantum [16,[22][23][24][25][26] calculations were performed on the O ( 1 D)+ HCl reaction system in order to reproduce the experimental results, such as reaction rates, branch ratio of ClO/OH, reaction cross-section, differential cross-section and reaction probabilities. A good agreement was found between the theoretical and experimental results.…”

“…The reason is due to their important role in atmospheric chemistry. Among these reactions of halogen-containing molecules, interest in the O ( 1 D) + HCl has grown rapidly both from the experimental [3][4][5][6][7][8][9][10][11] and theoretical [12][13][14][15][16][17][18][19][20][21][22][23][24][25][26] viewpoint. From the experimental viewpoint, the branching ratio of the two different product channels (O ( 1 D) + HCl ?…”

Quantum Mechanical Calculation of Energy Dependence of OCl/OH Product Branching Ratio and Product Quantum State Distributions for the O(1D) + HCl Reaction on All Three Contributing Electronic State Potential Energy Surfaces

“…Kamisaka et al performed time-independent quantum dynamical calculations for all three electronic states of the N1 PES. , The vibrational state distributions for OH are inverted peaking at v ′ = 4. In a recent quantum dynamical study, the present authors employed the N2 PES to study the reaction probability and also the product quantum state distributions at the two fixed energies. , …”