Simulation of the charge transfer absorption of the H2O/O2 van der Waals complex using high level ab initio calculations

1996 ◽  
Vol 104 (9) ◽  
pp. 3198-3204 ◽  
Author(s):  
Ian J. Palmer ◽  
William Byers Brown ◽  
Ian H. Hillier
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Van Der Waals ◽  
Van Der Waals Complex ◽  
High Level

scholarly journals Exploration of the NH3–H2 van der Waals interaction by high level ab initio calculations

2008 ◽  
Vol 346 (1-3) ◽  
pp. 237-246 ◽  
Author(s):  
Mirjana Mladenović ◽  
Marius Lewerenz ◽  
Geraldine Cilpa ◽  
Pavel Rosmus ◽  
Gilberte Chambaud
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Van Der Waals ◽  
Van Der Waals Interaction ◽  
High Level

scholarly journals Ab initio calculations, potential representation and vibrational dynamics of He2Br2 van der Waals complex

2005 ◽  
Vol 122 (4) ◽  
pp. 044305 ◽  
Author(s):  
Álvaro Valdés ◽  
Rita Prosmiti ◽  
Pablo Villarreal ◽  
Gerardo Delgado-Barrio
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Van Der Waals ◽  
Vibrational Dynamics ◽  
Van Der Waals Complex ◽  
Potential Representation

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

2014 ◽  
Vol 140 (10) ◽  
pp. 104105 ◽  
Author(s):  
Adam Kubas ◽  
Felix Hoffmann ◽  
Alexander Heck ◽  
Harald Oberhofer ◽  
Marcus Elstner ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Charge ◽  
High Level
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