Time-dependent quantum mechanical approach to reactive scattering and related processes
N Balakrishnan, C Kalyanaraman, N Sathyamurthy - Physics reports, 1997 - Elsevier
The time-dependent quantum mechanical approach has emerged as a powerful and a
practical computational tool for studying a variety of gas-phase chemical problems in recent …
practical computational tool for studying a variety of gas-phase chemical problems in recent …
Theoretical studies of polyatomic bimolecular reaction dynamics
We describe recent advances in the theoretical description of bimolecular reactions
involving four or more atoms based on quantum scattering theory and quasiclassical …
involving four or more atoms based on quantum scattering theory and quasiclassical …
[图书][B] Theory and application of quantum molecular dynamics
JZH Zhang - 1998 - books.google.com
This book provides a detailed presentation of modern quantum theories for treating the
reaction dynamics of small molecular systems. Its main focus is on the recent development …
reaction dynamics of small molecular systems. Its main focus is on the recent development …
Development of accurate quantum dynamical methods for tetraatomic reactions
JZH Zhang, J Dai, W Zhu - The Journal of Physical Chemistry A, 1997 - ACS Publications
The time-dependent quantum wavepacket approach has proven to be a powerful
computational approach for studying large scale quantum reactive scattering problems …
computational approach for studying large scale quantum reactive scattering problems …
Four-dimensional quantum scattering calculations on the H+ CH4→ H2+ CH3 reaction
HG Yu, G Nyman - The Journal of chemical physics, 1999 - pubs.aip.org
Time-independent quantum scattering calculations have been performed to study the
HCH4H2 CH3 reaction, using the analytic potential-energy surface developed by Jordan …
HCH4H2 CH3 reaction, using the analytic potential-energy surface developed by Jordan …
The dynamics of the reaction OH+ D2→ HOD+ D: Crossed beam experiments and quantum mechanical scattering calculations on ab initio potential energy surfaces
The dynamics of the reaction OH+ D2→ HOD+ D has been investigated in a crossed
molecular beam experiment at a collision energy of 6.3 kcal/mol. From laboratory product …
molecular beam experiment at a collision energy of 6.3 kcal/mol. From laboratory product …
Reduced dimensionality calculations of quantum reactive scattering for the H+CH4→H2+CH3 reaction
T Takayanagi - The Journal of chemical physics, 1996 - pubs.aip.org
The dynamics for the H+ CH4→ H2+ CH3 reaction has been studied using reduced
dimensionality quantum‐mechanical theory. The system is treated as a linear four‐atom …
dimensionality quantum‐mechanical theory. The system is treated as a linear four‐atom …
Fully converged integral cross sections of diatom-diatom reactions and the accuracy of the centrifugal sudden approximation in the reaction
DH Zhang, SY Lee - The Journal of chemical physics, 1999 - pubs.aip.org
The initial state selected time-dependent wave packet method has been extended to
calculate integral cross sections for diatom-diatom chemical reactions without the CS …
calculate integral cross sections for diatom-diatom chemical reactions without the CS …
A four dimensional quantum scattering study of the reaction via spectral transform iteration
HG Yu, G Nyman - The Journal of chemical physics, 1999 - pubs.aip.org
We present a quantum dynamics study of the Cl+ CH 4⇌ HCl+ CH 3 reaction using a four-
dimensional rotating bond umbrella (RBU) model. A semiempirical potential energy surface …
dimensional rotating bond umbrella (RBU) model. A semiempirical potential energy surface …
Quantum dynamics study of the reaction HD+ OH→ H+ DOH, D+ HOH
Much progress has recently been made in the accurate quantum dynamics study for the
benchmark four-atom reaction H2 OH by Zhang and Zhang, 1–4 Manthe et al., 5, 6 and …
benchmark four-atom reaction H2 OH by Zhang and Zhang, 1–4 Manthe et al., 5, 6 and …