DUGi: Ítem | Recercat - A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling

Ítem

Autor:	Luis Luis, Josep Maria Kirtman, Bernard Christiansen, Ove
Resum:	We have implemented our new procedure for computing Franck-Condon factors utilizing vibrational configuration interaction based on a vibrational self-consistent field reference. Both Duschinsky rotations and anharmonic three-mode coupling are taken into account. Simulations of the first ionization band of Cl O2 and C4 H4 O (furan) using up to quadruple excitations in treating anharmonicity are reported and analyzed. A developer version of the MIDASCPP code was employed to obtain the required anharmonic vibrational integrals and transition frequencies
Accés al document:	http://hdl.handle.net/2072/101686
Llenguatge:	eng
Editor:	American Institute of Physics
Drets:	Tots els drets reservats
Matèria:	Compostos clorats Dinàmica molecular Ionització Simulació per ordinador Chlorine compounds Computer simulation Ionization Molecular dynamics
Títol:	A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling
Tipus:	info:eu-repo/semantics/article
Repositori:	Recercat