Title of article :
Electron flux in molecules induced by nuclear motion
Author/Authors :
Okuyama، نويسنده , , Michihiro and Takatsuka، نويسنده , , Kazuo، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2009
Pages :
7
From page :
109
To page :
115
Abstract :
As a general tool for analysis of chemical reactions from the view point of electron wavepacket dynamics, electron flux within a molecule is numerically realized in terms of physically time-dependent electronic wavefunctions given by the semiclassical Ehrenfest theory. These wavefunctions are synchronized with real time motion of molecular nuclei through the nuclear kinematic coupling (nonadiabatic elements). Since the standard quantum flux gives only a null field for a real-valued electronic eigenfunction, we extend the definition of flux such that the essential information of dynamical flow of electrons can be retrieved even from adiabatic electronic wavefunctions calculated in the scheme of the so-called ab initio molecular dynamics.
Journal title :
Chemical Physics Letters
Serial Year :
2009
Journal title :
Chemical Physics Letters
Record number :
1926886
Link To Document :
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