TY - JOUR
T1 - Semiclassical initial value treatments of atoms and molecules
AU - Kay, Kenneth G.
PY - 2005
Y1 - 2005
N2 - 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 atoms and molecules. The theoretical basis of initial value treatments for the propagator is discussed. A variety of useful alternative initial value expressions for the propagator and other quantities are presented as generalizations of the well-known Herman-Kluk approximation. Special emphasis is given to treatments that involve integration over only half the phase space variables. The recent development of semiclassical initial value expressions that are exact for specific, desired systems is reviewed and some of the implications are described.
AB - 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 atoms and molecules. The theoretical basis of initial value treatments for the propagator is discussed. A variety of useful alternative initial value expressions for the propagator and other quantities are presented as generalizations of the well-known Herman-Kluk approximation. Special emphasis is given to treatments that involve integration over only half the phase space variables. The recent development of semiclassical initial value expressions that are exact for specific, desired systems is reviewed and some of the implications are described.
KW - Exact classical wave functions
KW - Herman-Kluk propagator
KW - Initial value representation
KW - Molecular dynamics
KW - Uniform semiclassical approximations
UR - http://www.scopus.com/inward/record.url?scp=23844479970&partnerID=8YFLogxK
U2 - 10.1146/annurev.physchem.56.092503.141257
DO - 10.1146/annurev.physchem.56.092503.141257
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AN - SCOPUS:23844479970
SN - 0066-426X
VL - 56
SP - 255
EP - 280
JO - Annual Review of Physical Chemistry
JF - Annual Review of Physical Chemistry
ER -