Nonadiabatic dynamics with trajectory surface hop** method
M Barbatti - Wiley Interdisciplinary Reviews: Computational …, 2011 - Wiley Online Library
The trajectory surface hop** (TSH) method is a general methodology for dynamics
propagation of nonadiabatic systems. It is based on the hypothesis that the time evolution of …
propagation of nonadiabatic systems. It is based on the hypothesis that the time evolution of …
Intermolecular hydrogen-bonding effects on photophysics and photochemistry
P Song, FC Ma - International Reviews in Physical Chemistry, 2013 - Taylor & Francis
Intermolecular hydrogen bonding, as an important site-specific interaction between
hydrogen donor and acceptor molecules both in the gas phase and in solution, plays a …
hydrogen donor and acceptor molecules both in the gas phase and in solution, plays a …
The time-dependent quantum wave packet approach to the electronically nonadiabatic processes in chemical reactions
The time-dependent quantum wave packet approach has been improved and formulated to
treat the multiple surface problems and thus provided a new simple, yet a clear quantum …
treat the multiple surface problems and thus provided a new simple, yet a clear quantum …
Non-adiabatic and intersystem crossing dynamics in SO2. II. The role of triplet states in the bound state dynamics studied by surface-hop** simulations
The importance of triplet states in the photorelaxation dynamics of SO 2 is studied by mixed
quantum-classical dynamics simulations. Using the SHARC method, standing for Surface …
quantum-classical dynamics simulations. Using the SHARC method, standing for Surface …
[HTML][HTML] The role of intersystem crossing in the reactive collision of S+ (4S) with H2
We report a study on the reactive collision of S+(4 S) with H 2, HD, and D 2 combining
guided ion beam experiments and quantum-mechanical calculations. It is found that the …
guided ion beam experiments and quantum-mechanical calculations. It is found that the …
Significant Nonadiabatic Effects in the S(1D) + HD Reaction
A nonadiabatic quantum dynamics calculation involving four coupled potential energy
surfaces (two degenerate 3A '', one 3A ', and one 1A ') and the spin− orbit coupling matrix for …
surfaces (two degenerate 3A '', one 3A ', and one 1A ') and the spin− orbit coupling matrix for …
Experimental and Theoretical Investigations of the Inelastic and Reactive Scattering Dynamics of O(3P) + D2
This paper presents a combined experimental and theoretical study of the dynamics of O (3
P)+ D2 collisions, with emphasis on a center-of-mass (cm) collision energy of 25 kcal mol-1 …
P)+ D2 collisions, with emphasis on a center-of-mass (cm) collision energy of 25 kcal mol-1 …
Time-dependent quantum mechanical wave packet dynamics
N Sathyamurthy, S Mahapatra - Physical Chemistry Chemical Physics, 2021 - pubs.rsc.org
Starting from a model study of the collinear (H, H2) exchange reaction in 1959, the time-
dependent quantum mechanical wave packet (TDQMWP) method has come a long way in …
dependent quantum mechanical wave packet (TDQMWP) method has come a long way in …
Higher-order split operator schemes for solving the Schrödinger equation in the time-dependent wave packet method: applications to triatomic reactive scattering …
The efficiency of the numerical propagators for solving the time-dependent Schrödinger
equation in the wave packet approach to reactive scattering is of vital importance. In this …
equation in the wave packet approach to reactive scattering is of vital importance. In this …
Adiabatic/nonadiabatic state-to-state reactive scattering dynamics implemented on graphics processing units
PY Zhang, KL Han - The Journal of Physical Chemistry A, 2013 - ACS Publications
An efficient graphics processing units (GPUs) version of time-dependent wavepacket code is
developed for the atom–diatom state-to-state reactive scattering processes. The propagation …
developed for the atom–diatom state-to-state reactive scattering processes. The propagation …