ChemInform Abstract: QUANTUM AND STATISTICAL MECHANICAL STUDIES OF LIQUIDS. 3. DERIVING INTERMOLECULAR POTENTIAL FUNCTIONS FOR THE WATER DIMER FROM AB INITIO CALCULATIONS

1979 ◽  
Vol 10 (29) ◽  
Author(s):  
W. L. JORGENSEN
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Functions ◽  
Water Dimer ◽  
Intermolecular Potential ◽  
Statistical Mechanical ◽  
Mechanical Studies

The Ar–HF intermolecular potential: Overtone spectroscopy and ab initio calculations

1993 ◽  
Vol 99 (12) ◽  
pp. 9337-9349 ◽  
Author(s):  
Huan‐C. Chang ◽  
Fu‐Ming Tao ◽  
William Klemperer ◽  
Catherine Healey ◽  
Jeremy M. Hutson
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Intermolecular Potential ◽  
Overtone Spectroscopy

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
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