scholarly journals Determination of an ethane intermolecular potential model for use in molecular simulations from ab initio calculations

2001 ◽  
Vol 114 (14) ◽  
pp. 6058-6067 ◽  
Author(s):  
Richard L. Rowley ◽  
Yan Yang ◽  
Tapani A. Pakkanen
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Model ◽  
Molecular Simulations ◽  
Intermolecular Potential

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

An intermolecular potential function for the Fe(II)-H2O system from ab initio calculations

1986 ◽  
Vol 30 (5) ◽  
pp. 663-670 ◽  
Author(s):  
A. Gonzàlez-Lafont ◽  
J. M. Lluch ◽  
A. Oliva ◽  
J. Bertrán
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Function ◽  
Intermolecular Potential
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