A quantum-chemical study of structure of H3O+ in electronically excited states

1986 ◽  
Vol 51 (4) ◽  
pp. 738-745 ◽  
Author(s):  
Peter Ertl ◽  
Jaroslav Leška
Keyword(s):  
Quantum Chemical Study ◽  
Chemical Study ◽  
Electronic Distribution ◽  
Singlet States ◽  
Electronically Excited ◽  
Electron Distributions ◽  
Optimization Of Geometry ◽  
Full Optimization ◽  
Excited Singlet States ◽  
Almost All

The CNDO/2-Cl method has been used for full optimization of geometry of the H3O+ ion in all its electronically excited singlet states and for calculation of electron distribution. The electronic structure shows that H3O+ in almost all states exhibits lower tendency to split off the proton than it does in the ground state. For the first excited state the geometries and electron distributions of the isoelectronic set H3O+, NH3, CH-3 have been calculated by the INDO-Cl method in the triplet state, too. The particles only have slightly different geometry and electronic distribution from those of the first singlet state.

Quantum-chemical study of photochemical E-Z isomerization of methanimine and its fluoro derivatives

1985 ◽  
Vol 50 (6) ◽  
pp. 1283-1290
Author(s):  
Peter Ertl ◽  
Jaroslav Leška
Keyword(s):  
Singlet State ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Radiative Transition ◽  
Reaction Paths ◽  
Excited Singlet ◽  
Optimization Of Geometry ◽  
Full Optimization ◽  
Franck Condon ◽  
Fluoro Derivatives

The CNDO/2 CI method has been used for full optimization of geometry of methanimine and its fluoro derivatives in the first excited singlet state (S1). The reaction paths of the photochemical E-Z isomerization of these molecules in the S1 state by inversion and rotation mechanisms have been studied by the method of reaction coordinate with full optimization of all other coordinates. Each of the two mechanisms mentioned goes through an energy minimum, the rotation minimum being deeper. The non-radiative transition from the rotation minimum in the S1 state to the corresponding Franck-Condon ground state enables the isomerization of the molecule. The reaction paths obtained are similar to, and the energy differences of the corresponding Franck-Condon states are close to or identical with results of the model ab initio calculations published by other authors.

An ab initio quantum chemical study of vertically excited singlet states of pyrimidine

1992 ◽  
Vol 162 (2-3) ◽  
pp. 359-367 ◽  
Author(s):  
Per-Åke Malmqvist ◽  
Björn O. Roos ◽  
Markus P. Fülscher ◽  
Alistair P. Rendell
Keyword(s):  
Ab Initio ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Excited Singlet ◽  
Singlet States ◽  
Excited Singlet States

scholarly journals Structures, dipole moments and excited state lifetime of isolated 4-cyanoindole in its ground and lowest electronically excited singlet states

2019 ◽  
Vol 21 (27) ◽  
pp. 14766-14774 ◽  
Author(s):  
Marie-Luise Hebestreit ◽  
Michael Schneider ◽  
Hilda Lartian ◽  
Vivienne Betz ◽  
Michael Heinrich ◽  
...  
Keyword(s):  
Excited State ◽  
Dipole Moments ◽  
Excited State Lifetime ◽  
Excited Singlet ◽  
Singlet States ◽  
Electronically Excited ◽  
Excited Singlet States

The rotationally resolved electronic Stark spectrum of 4-cyanoindole and some N-D and C-D deuterated isotopologues has been measured and analyzed.

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