Influence of collision energy on the dynamics of the reaction H (2S) + NH (X3Σ−) → N (4S) + H2 (X1Σ g + ) by the state-to-state quantum mechanical study

Progress and Prospective of Nitrogen-Based Alternative Fuels

“…441 Yao et al applied the TDWP method at low temperatures with the potential energy surface calculated by Zhai and Han, 441 showing an incremental improvement. 442 Finally, Yang et al employed QM and ISSTDWP methods with the potential energy surface calculated by Zhai and Han, 441 reaching coefficient values similar to those calculated by Zhai and Han. 443 The affluence of the literature on the kinetics of eq 55 is demonstrated by the amount of data presented in Figure 31.…”

“…Using the CASSCF/MRCI/aug-cc-pV5Z level of theory, Zhai and Han applied CC and CS approximation calculations, achieving rate coefficients at a good agreement with low- and high-temperature measurements . Yao et al applied the TDWP method at low temperatures with the potential energy surface calculated by Zhai and Han, showing an incremental improvement . Finally, Yang et al employed QM and ISSTDWP methods with the potential energy surface calculated by Zhai and Han, reaching coefficient values similar to those calculated by Zhai and Han…”

“…The second group is composed of the later theoretical works based on versions of the potential energy surface calculated by Zhai and Han . Of both groups, the coefficient by Yao et al shows the best agreement with both high- (Figure b) and low- (Figure a) temperature measurements and should, therefore, be preferred in gas-phase simulations involving eq . It should be noted that the lack of measurements at the midtemperature range inhibits determining if the coefficient by Yao et al represents the real behavior of eq over the entire temperature range.…”

The validities of centrifugal sudden approximations in chemical reaction dynamics

“…And most importantly, their state‐to‐state dynamical codes are developed to be implemented on Graphic Processing Unit (GPU), which has greatly improved the computational efficiency of the quantum state‐to‐state studies. Using the GPU codes of Han and coworkers as well as other state‐to‐state codes of Balint‐Kurti and coworkers, Althorpe and coworkers, and so forth, several studies have also been performed to examine the validities of the CS approximations at a quantum state‐to‐state level, and all these studies showed the importance of including Coriolis couplings for getting the correct state‐to‐state dynamical quantities. Furthermore, the Coriolis‐coupled parallel computing strategy that we introduced in this review article, has been utilized into the state‐to‐state RWP code developed by the research group of Balint‐Kurti, this also has greatly improved the computational efficiency in Coriolis‐coupling studies at a quantum state‐to‐state level.…”

GQSD: The program for the graphic processing units accelerated quantum scattering dynamics

“…Finally, the product functions are given by systems, branching ratio of O 1 HD reaction. [16,17,31] The performances of GQSD/RC and GQSD/PC are shown in Figure 4. The coordinate transformation in GQSD/PC is calculated using Eqs.…”