화학공학소재연구정보센터
Chemical Physics Letters, Vol.635, 273-277, 2015
Exploring NH (X-3 Sigma(-)) + D (S-2) -> N (S-4) + HD (X-1 Sigma(+)(g)) reaction with time-dependent wave packet method
For the title reaction, we performed the time-dependent wave packet calculations over the collision energy range from 0 to 1.0 eV on the double many-body expansion (4)A '' potential energy surface reported by Poveda and Varandas (2005) and combined many-body expansion and neural network (4)A '' potential energy surface reported by Zhai and Han (2011), respectively. We obtained the initial state-selected reaction probabilities, reaction cross-sections, and rate constants. The calculated room-temperature rate constants on both potential energy surfaces agree with the experimental estimation. (c) 2015 Elsevier B.V. All rights reserved.