The effect of the Coriolis coupling on H+ND reaction: A time dependent wave packet study

Studies of the Coriolis coupling effect on reaction dynamics of ${\rm{H}}({}^{2}{\rm{S}})+{\rm{O}}{{\rm{H}}}^{+} \rightarrow {\rm{O}}({}^{3}{\rm{P}})+{{\rm{H}}}_{2}^{+}({{\rm{{\rm X}}}}^{2}{{\rm{\Sigma }}}_{{\rm{g}}}^{+})$ using the time dependent wave packet method

“…Thus, in order to save the computational cost, the CSA calculation, which does not consider the CC effect, has been used to investigate the reactions dynamics. In recent years, theoretical researchers have an interest in the CC effect of chemical reaction [24][25][26][27][28][29][30][31][32][33][34][35][36][37][38][39][40][41][42][43]. The previous study shows that the CSA results were in good agreement with the CC ones for the direct over the barrier reaction mechanism [38,39].…”

An effective approximation of Coriolis coupling in reactive scattering: application to the time-dependent wave packet calculations

“…Coriolis coupling effects can affect the microstructure, energy distribution, and dynamic processes of molecules, and play an important role in the fields of spectroscopy [1][2][3][4] and molecular collision dynamics. [5][6][7][8] The investigation of the Coriolis coupling term in the Hamiltonian of polyatomic molecules was first conducted in 1939 by Jahn et al 9 A method is proposed to determine which normal modes are coupled to the Coriolis force as the molecule rotates, providing a foundation for advanced spectroscopic analysis. In the field of molecular dynamics, Coriolis couplings have a profound influence on several important dynamical properties of the molecular scattering process, such as collision probabilities, scattering crosssections and rate constants.…”

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

“…The gas-phase reaction NH + H and its isotopic variants have been the subject of many theoretical and experimental studies, especially for the past decade [1][2][3][4][5][6][7][8][9][10][11][12]. NH + H reaction plays an important role in the atmospheric chemistry and combustion of nitrogen-containing species [13][14][15].…”