Semiclassical initial value treatments of atoms and molecules
KG Kay - Annu. Rev. Phys. Chem., 2005 - annualreviews.org
▪ Abstract This review describes some developments in the theory and application of the
semiclassical initial representation for the treatment of the dynamical and static properties of …
semiclassical initial representation for the treatment of the dynamical and static properties of …
Semiclassical description of molecular dynamics based on initial-value representation methods
▪ Abstract Recent progress in the development of semiclassical methods to describe
quantum effects in molecular dynamics is reviewed. Focusing on rigorous semiclassical …
quantum effects in molecular dynamics is reviewed. Focusing on rigorous semiclassical …
Semiclassical molecular dynamics simulations of excited state double-proton transfer in 7-azaindole dimers
An ab initio excited state potential energy surface is constructed for describing excited state
double proton transfer in the tautomerization reaction of photo-excited 7-azaindole dimers …
double proton transfer in the tautomerization reaction of photo-excited 7-azaindole dimers …
Semiclassical calculation of chemical reaction dynamics via wavepacket correlation functions
DJ Tannor, S Garashchuk - Annual Review of Physical …, 2000 - annualreviews.org
Calculation of chemical reaction dynamics is central to theoretical chemistry. The majority of
calculations use either classical mechanics, which is computationally inexpensive but …
calculations use either classical mechanics, which is computationally inexpensive but …
From the coherent state path integral to a semiclassical initial value representation of the quantum mechanical propagator
We give a derivation of the semiclassical propagator of Herman and Kluk (HK) which is
based on the coherent state path integral technique. Our procedure unveils how the …
based on the coherent state path integral technique. Our procedure unveils how the …
Ultrafast non-adiabatic dynamics of systems with multiple surface crossings: a test of the Meyer–Miller Hamiltonian with semiclassical initial value representation …
Three three-state models have been studied to test the capabilities of the Meyer–Miller
Hamiltonian studying non-adiabatic photodissociation dynamics. within the framework of the …
Hamiltonian studying non-adiabatic photodissociation dynamics. within the framework of the …
Wave packet correlation function approach to H2 (ν)+ H→ H+ H2 (ν′): semiclassical implementation
S Garashchuk, D Tannor - Chemical physics letters, 1996 - Elsevier
Scattering matrix elements for the collinear H2 (ν)+ H→ H+ H2 (ν′) reaction are obtained
using a recently developed time-dependent approach to scattering. The correlation function …
using a recently developed time-dependent approach to scattering. The correlation function …
Semiclassical molecular dynamics computation of spontaneous light emission in the condensed phase: Resonance Raman spectra
Spectroscopic observables in condensed media, where the density of states is effectively
infinite, are more naturally expressed through the time evolution rather than the eigenstates …
infinite, are more naturally expressed through the time evolution rather than the eigenstates …
Description of tunneling with the help of coupled frozen Gaussians
DV Shalashilin, MS Child - The Journal of Chemical Physics, 2001 - pubs.aip.org
A previous initial value coherent state representation is applied to Gaussian wave packet
propagation on one-dimensional and two-dimensional double well potentials. The method …
propagation on one-dimensional and two-dimensional double well potentials. The method …
Semiclassical tunneling in the initial value representation
KG Kay - The Journal of chemical physics, 1997 - pubs.aip.org
Tunneling in the one-dimensional Eckart system is treated by a semiclassical method that
describes the S-matrix in terms of an integral over the initial momenta of real-valued …
describes the S-matrix in terms of an integral over the initial momenta of real-valued …