State-to-state quantum dynamics of N(2D)+HD (v=0, j=0) reaction

doi:10.1088/1674-1056/25/12/123104

摘要/Abstract

摘要：

The N(²D)+HD (v=0, j=0) reaction has been studied by a quantum time-dependent wave packet approach with a second-order split operator on the potential energy surface of Li et al. (Li Y, Yuan J, Chen M, Ma F and Sun M J. Comput. Chem. 34 1686). The rovibrationally resolved reaction probability, vibrationally integral cross section, and differential cross section of the NH+D and ND+H channel are investigated at the state-to-state level of theory. The experimental data of the thermal rate constant of two output channels is very scare, but the sum of the two output channels is in excellent agreement with the experimental data which was reported by Umemoto et al. It may imply that the thermal rate constants of the two output channels are accurate and reliable.

关键词: N(^2D)+HD, time-dependent wave packet, differential cross section, thermal rate constant

Abstract:

Key words: N(^2D)+HD, time-dependent wave packet, differential cross section, thermal rate constant

中图分类号: (Molecular dynamics and other numerical methods)

31.15.xv

34.50.-s (Scattering of atoms and molecules) 03.67.Lx (Quantum computation architectures and implementations)

张勇. State-to-state quantum dynamics of N(²D)+HD (v=0, j=0) reaction[J]. 中国物理B, 2016, 25(12): 123104-123104.

Yong Zhang(张勇). State-to-state quantum dynamics of N(²D)+HD (v=0, j=0) reaction[J]. Chin. Phys. B, 2016, 25(12): 123104-123104.

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State-to-state quantum dynamics of N(²D)+HD (v=0, j=0) reaction

State-to-state quantum dynamics of N(²D)+HD (v=0, j=0) reaction

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