Exploring NH (X3Σ−) + D (2S) → N (4S) + HD (X1Σg+) reaction with time-dependent wave packet method

Abstract

For the title reaction, we performed the time-dependent wave packet calculations over the collision energy range from 0 to 1.0eV on the double many-body expansion 4A″ potential energy surface reported by Poveda and Varandas (2005) and combined many-body expansion and neural network 4A″ 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.