화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.116, No.46, 11161-11166, 2012
Quasi-Classical Theory of Electronic Flux Density in Electronically Adiabatic Molecular Processes
The standard Born-Oppenheimer (BO) description of electronically adiabatic molecular processes predicts a vanishing electronic, flux density (EFD). A previously proposed "coupled-channels" theory permits the extraction of the EFD from the BO wave function for one electron diatomic systems, but attempts at generalization to many-electron polyatomic systems are frustrated by technical barriers. An alternative quasi classical approach, which eliminates the explicit quantum dynamics of the electrons, within a classical framework, yet retains the quantum character of the nuclear motion, appears Capable of yielding EFDs for arbitrarily complex systems. Quasi classical formulas for the EFD in simple systems agree with corresponding coupled-channels formulas. Results of the application of the new quasi classical formula for the EFD to a model triatomic system indicate the potential of the quasi classical scheme to elucidate the dynamical role of electrons in electronically adiabatic processes in more complex multiparticle systems.