Nonadiabatic Time-Dependent Wave Packet Study of the D+ + H2 Reaction System
TS Chu, KL Han - The Journal of Physical Chemistry A, 2005 - ACS Publications
A theoretical investigation on the nonadiabatic processes of the D++ H2 reaction system has
been carried out by means of exact three-dimensional nonadiabatic time-dependent wave …
been carried out by means of exact three-dimensional nonadiabatic time-dependent wave …
Beyond Born-Oppenheimer theory for ab initio constructed diabatic potential energy surfaces of singlet H3+ to study reaction dynamics using coupled 3D time …
The workability of beyond Born-Oppenheimer theory to construct diabatic potential energy
surfaces (PESs) of a charge transfer atom-diatom collision process has been explored by …
surfaces (PESs) of a charge transfer atom-diatom collision process has been explored by …
High-accuracy calculations of the rotation-vibration spectrum of
J Tennyson, OL Polyansky, NF Zobov… - Journal of Physics B …, 2017 - iopscience.iop.org
Calculation of the rotation-vibration spectrum of ${{\rm {H}}} _ {3}^{+} $, as well as of its
deuterated isotopologues, with near-spectroscopic accuracy requires the development of …
deuterated isotopologues, with near-spectroscopic accuracy requires the development of …
Conical intersections and diabatic potential energy surfaces for the three lowest electronic singlet states of H3+
S Mukherjee, D Mukhopadhyay… - The Journal of Chemical …, 2014 - pubs.aip.org
Saikat Mukherjee, Debasis Mukhopadhyay, Satrajit Adhikari; Conical intersections and
diabatic potential energy surfaces for the three lowest electronic singlet states of| ${\rm H} …
diabatic potential energy surfaces for the three lowest electronic singlet states of| ${\rm H} …
A new accurate and full dimensional potential energy surface of H5+ based on a triatomics-in-molecules analytic functional form
A Aguado, P Barragán, R Prosmiti… - The Journal of …, 2010 - pubs.aip.org
In this work a reliable full nine-dimensional potential energy surface for studying the
dynamics of H 5+ is constructed, which is completely symmetric under any permutation of …
dynamics of H 5+ is constructed, which is completely symmetric under any permutation of …
Three states global fittings with improved long range: singlet and triplet states of H+ 3
Full dimensional analytical fits of the coupled potential energy surfaces for the three lower
singlet and triplet adiabatic states of H+ 3 are developed, providing analytic derivatives and …
singlet and triplet adiabatic states of H+ 3 are developed, providing analytic derivatives and …
A detailed quantum mechanical and quasiclassical trajectory study on the dynamics of the H++ H2→ H2+ H+ exchange reaction
The H++ H 2 exchange reaction has been studied theoretically by means of a different
variety of methods as an exact time independent quantum mechanical, approximate …
variety of methods as an exact time independent quantum mechanical, approximate …
Quantum approaches for the insertion dynamics of the H++ D2 and D++ H2 reactive collisions
H3+ has been carefully studied theoretically and experimentally in the past. One of the
reasons for such interest is based on its importance in interstellar chemistry since it initiates …
reasons for such interest is based on its importance in interstellar chemistry since it initiates …
Quantum Wave Packet Study of the H+ + D2 Reaction on Diabatic Potential Energy Surfaces
The exact three-dimensional nonadiabatic quantum dynamics calculations were carried out
for the title reaction by a time-dependent wave packet approach based on a newly …
for the title reaction by a time-dependent wave packet approach based on a newly …
The dynamics of the H++ D 2 reaction: a comparison of quantum mechanical wavepacket, quasi-classical and statistical-quasi-classical results
A detailed study of the proton exchange reaction H++ D2 (v= 0, j= 0)→ HD+ D+ on its ground
11A′ potential energy surface has been carried out using 'exact'close-coupled quantum …
11A′ potential energy surface has been carried out using 'exact'close-coupled quantum …