Structure and dynamics of electronically excited molecular systems
S Mahapatra - Wiley Interdisciplinary Reviews: Computational …, 2022 - Wiley Online Library
Abstract Structure and dynamics of electronic excited states of molecular systems is of
contemporary interest to understand a rich variety of processes ranging from molecular …
contemporary interest to understand a rich variety of processes ranging from molecular …
Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born–Oppenheimer breakdown corrections
JR Reimers, LK McKemmish, RH McKenzie… - Physical Chemistry …, 2015 - pubs.rsc.org
Using a simple model Hamiltonian, the three correction terms for Born–Oppenheimer (BO)
breakdown, the adiabatic diagonal correction (DC), the first-derivative momentum non …
breakdown, the adiabatic diagonal correction (DC), the first-derivative momentum non …
Electronic nonadiabatic effects in the state-to-state dynamics of the H+ H 2→ H 2+ H exchange reaction with a vibrationally excited reagent
J Sahoo, S Mahapatra - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
Out of the many major breakthroughs that the hydrogen-exchange reaction has led to,
electronic nonadiabatic effects that are mainly due to the geometric phase has intrigued …
electronic nonadiabatic effects that are mainly due to the geometric phase has intrigued …
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 …
Investigation of geometric phase effects in photodissociation dynamics at a conical intersection
F Bouakline - Chemical Physics, 2014 - Elsevier
We investigate the effect of the geometric phase (GP) on photodissociation dynamics at a
two-dimensional symmetry-allowed conical intersection (CI). To disentangle the pure effect …
two-dimensional symmetry-allowed conical intersection (CI). To disentangle the pure effect …
Differential Cross Sections for the H + D2 → HD(v′ = 3, j′ = 4–10) + D Reaction above the Conical Intersection
H Gao, M Sneha, F Bouakline… - The Journal of …, 2015 - ACS Publications
We report rovibrationally selected differential cross sections (DCSs) of the benchmark
reaction H+ D2→ HD (v′= 3, j′= 4–10)+ D at a collision energy of 3.26 eV, which exceeds …
reaction H+ D2→ HD (v′= 3, j′= 4–10)+ D at a collision energy of 3.26 eV, which exceeds …
The critical role of the transition-state cusp diameter in understanding adiabatic and non-adiabatic electron transfer
JR Reimers, NS Hush - Russian Journal of Electrochemistry, 2017 - Springer
The equation of Levich and Dogonadze describing the rate of electron-transfer processes in
the weak-coupling “non-adiabatic” limit is understood in terms of the properties of general …
the weak-coupling “non-adiabatic” limit is understood in terms of the properties of general …
Критичная роль диаметра максимума на поверхности потенциальной энергии переходного состояния в понимании адиабатического и неадиабатического …
ДР Реймерс, НС Хаш - Электрохимия, 2017 - elibrary.ru
Уравнение Левича и Догонадзе, описывающее скорость процессов электронного
переноса в неадиабатическом пределе слабого сопряжения, трактовано в …
переноса в неадиабатическом пределе слабого сопряжения, трактовано в …