Ab initio CI calculations of the potential curves and nonadiabatic coupling matrix elements for collisions of protons with the ethylene molecule

2003 ◽  
Vol 95 (6) ◽  
pp. 866-876 ◽  
Author(s):  
Sachchida N. Rai ◽  
Heinz-Peter Liebermann ◽  
Robert J. Buenker ◽  
Mineo Kimura
Keyword(s):  
Ab Initio ◽  
Matrix Elements ◽  
Coupling Matrix ◽  
Nonadiabatic Coupling ◽  
Ethylene Molecule ◽  
Ci Calculations ◽  
Potential Curves

Ab initio study of nonadiabatic coupling matrix elements between excited 22A′ and 32A′ electronic states of C2H

2001 ◽  
Vol 336 (1-2) ◽  
pp. 135-142 ◽  
Author(s):  
Alexander M. Mebel ◽  
Michael Baer ◽  
Victor M. Rozenbaum ◽  
Sheng H. Lin
Keyword(s):  
Ab Initio ◽  
Electronic States ◽  
Matrix Elements ◽  
Ab Initio Study ◽  
Coupling Matrix ◽  
Nonadiabatic Coupling

Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II

2015 ◽  
Vol 17 (22) ◽  
pp. 14342-14354 ◽  
Author(s):  
Adam Kubas ◽  
Fruzsina Gajdos ◽  
Alexander Heck ◽  
Harald Oberhofer ◽  
Marcus Elstner ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Ab Initio ◽  
Organic Molecules ◽  
Electronic Coupling ◽  
Matrix Elements ◽  
Coupling Matrix ◽  
Conjugated Organic Molecules ◽  
Molecular Electron ◽  
Molecular Charge ◽  
High Level

The accuracy of DFT-based approaches is assessed for calculation of electronic coupling matrix elements for molecular electron transfer. Benchmark ab initio calculations show that they give reliable results for a series of π-conjugated organic molecules, relevant to semiconducting organic materials.

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