A Model DMMP/TiO2 (110) Intermolecular Potential Energy Function Developed from ab Initio Calculations

2011 ◽  
Vol 115 (25) ◽  
pp. 12403-12413 ◽  
Author(s):  
Li Yang ◽  
Ramona Taylor ◽  
Wibe A. de Jong ◽  
William L. Hase
Keyword(s):  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Energy Function ◽  
Potential Energy Function ◽  
Intermolecular Potential

Ab initio calculations of accurate dissociation energy and analytic potential energy function for the second excited state B 1 Π of 7 LiH

2006 ◽  
Vol 15 (12) ◽  
pp. 2928-2933 ◽  
Author(s):  
Shi De-Heng ◽  
Liu Yu-Fang ◽  
Sun Jin-Feng ◽  
Zhu Zun-Lue ◽  
Yang Xiang-Dong
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Dissociation Energy ◽  
Energy Function ◽  
Potential Energy Function ◽  
Analytic Potential

Intermolecular potential energy surfaces and spectra of Ne–HCN complex from ab initio calculations

2001 ◽  
Vol 114 (2) ◽  
pp. 764 ◽  
Author(s):  
Garold Murdachaew ◽  
Alston J. Misquitta ◽  
Robert Bukowski ◽  
Krzysztof Szalewicz
Keyword(s):  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Intermolecular Potential ◽  
Energy Surfaces

Ab initio potential energy function for the dynamics of the fluoronium ion

1993 ◽  
Vol 47 (5) ◽  
pp. 335-373 ◽  
Author(s):  
F. A. Gianturco ◽  
E. Buonomo ◽  
E. Semprini ◽  
F. Stefani ◽  
Amadeo Palma
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Energy Function ◽  
Potential Energy Function
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