2026-10-13T22:40:20Z https://www.scidb.cn/oai

10.57760/sciencedb.j00113.00034 2022-07-26T10:05:49Z

2022-07-26 State-to-state Integral Cross Sections and Rate Constants for the N+(3P) + HD(v0 = 0, j0 = 0) → NH+/ND+ + D/H Reaction doi:10.57760/sciencedb.j00113.00034 en The reactive collisions of nitrogen ion with hydrogen and its isotopic variations have great significance in the field of astrophysics. Herein, the state-to-state quantum time-dependent wave packet calculations of the N+(3P) + HD(v0 = 0, j0 = 0) → NH+/ND+ + D/H reaction are carried out based on the recently developed potential energy surface [Phys. Chem. Chem. Phys., 2019, 21, 22203]. The integral cross sections (ICSs) and rate coefficients of both channels are precisely determined at the state-to-state level. This dataset contains two Excel files, which are described below：Integral cross section.csv: the total and vibrational state-resolved ICSs (10-16 cm2) of the both products of the title reaction in the range of 0.02 - 0.4 eV.Rate coefficients.csv: the rotational state-resolved rate coefficients (cm3 s-1) of the dominant vibrational states (v' = 0) for the two products of the title reaction in the temperature range 10 - 2000K. quantum dynamics; integral cross sections; rate coefficients Hanghang Chen Zijiang Yang Maodu Chen PUBLIC https://creativecommons.org/licenses/by/4.0/ dataset http://www.doi.org/10.1088/1674-1056/ac7e3a Science Data Bank