Non-Born–Oppenheimer theory for simultaneous determination of vibrational and electronic excited states: ab initio NO+MO/CIS theory

2001 ◽  
Vol 345 (1-2) ◽  
pp. 118-124 ◽  
Author(s):  
Hiromi Nakai ◽  
Keitaro Sodeyama ◽  
Minoru Hoshino
Keyword(s):  
Ab Initio ◽  
Simultaneous Determination ◽  
Excited States ◽  
Electronic Excited States

The 1A1 electronic excited states of H2CS: an ab initio MRD CI study

1991 ◽  
Vol 183 (3-4) ◽  
pp. 204-208 ◽  
Author(s):  
M. Hachey ◽  
F. Grein ◽  
R.P. Steer
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Electronic Excited States

AB-INITIO THEORIES FOR THE CALCULATION OF ELECTRONIC EXCITED STATES PROPERTIES

EPIOPTICS-8 ◽  
2006 ◽  
Author(s):  
O. PULCI ◽  
M. MARSILI ◽  
E. LUPPI ◽  
C. HOGAN ◽  
E. DEGOLI ◽  
...  
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Electronic Excited States

Non-adiabatic dynamics simulation exploration of the wavelength-dependent photoinduced relaxation mechanism of trans-N-1-methyl-2-(tolylazo) imidazole in the gas phase

RSC Advances ◽  
2016 ◽  
Vol 6 (69) ◽  
pp. 64323-64331 ◽  
Author(s):  
Li Zhao ◽  
Pan-Wang Zhou ◽  
Guang-Jiu Zhao
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Excited States ◽  
Relaxation Mechanism ◽  
Dynamics Simulation ◽  
Relaxation Dynamics ◽  
Surface Hopping ◽  
Electronic Excited States ◽  
Comprehensive Picture ◽  
Adiabatic Dynamics

A comprehensive picture of the photoinduced non-adiabatic relaxation dynamics of trans-N-1-methyl-2-(tolylazo) imidazole (trans-MTAI) in different electronic excited states has been revealed using the on-the-fly surface hopping method at the ab initio CASSCF level.

Ab initio calculation of some low-lying electronic excited states of methane

1973 ◽  
Vol 32 (2) ◽  
pp. 161-170 ◽  
Author(s):  
Raffaele Montagnani ◽  
Pierluigi Riani ◽  
Oriano Salvetti
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Ab Initio Calculation ◽  
Electronic Excited States
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