Ab initio calculations as a source of intermolecular potential functions. Ethanol–water with a minimal basis set

1981 ◽  
Vol 74 (7) ◽  
pp. 3980-3988 ◽  
Author(s):  
Giuliano Alagona ◽  
Alessandro Tani
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Functions ◽  
Basis Set ◽  
Intermolecular Potential ◽  
Minimal Basis

Intermolecular Potential Function for Ammonia-Lithium Ion Based on Ab-Initio Calculations

1988 ◽  
Vol 43 (2) ◽  
pp. 143-146
Author(s):  
Supot V. Hannongbua ◽  
Sirirat U. Kokpol ◽  
Suchada Kreawsrikul ◽  
Supa Polman ◽  
Bernd M. Rode
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Intermolecular Interaction ◽  
Lithium Ion ◽  
Basis Set ◽  
Intermolecular Potential ◽  
Double Zeta ◽  
Double Zeta Basis ◽  
Lcao Mo

The intermolecular interaction for ammonia-lithium ion has been investigated based on the LCAO-MO-SCF method, with double zeta basis set including polarization. The potential functions were constructed firstly from 50 ammonia configuration. Then 50 additional random configurations were added to test the quality of the function. The results show that even 100 configurations are not enough to obtain convergency, but the quality of the function obtained by well-selected points of the surface is already sufficient for simulation purposes.

Intermolecular Potential Function Including Anisotropie Terms for Ammonia/Cu2+ Based on ab-initio Calculations

1990 ◽  
Vol 45 (11-12) ◽  
pp. 1303-1308
Author(s):  
R. T. Kroemer ◽  
Y. Michopoulos ◽  
B. M. Rode
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Function ◽  
Pair Potential ◽  
Basis Set ◽  
Intermolecular Potential ◽  
Transfer Effects

AbstractAn intermolecular pair potential function for Cu2+-NH3 has been derived based on ab-initio calculations with a ECP-DZV basis set. For copper the original ECP-DZV basis set was modified in order to avoid unwanted charge-transfer effects. The final potential function including anisotropic terms was constructed from a total of 679 configurations.

scholarly journals Minimal Basis Set ab initio LCGO Calculations

1972 ◽  
Vol 27 (8-9) ◽  
pp. 1294-1299 ◽  
Author(s):  
Patricia A. Clark ◽  
H. Preuss
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Dipole Moments ◽  
Basis Set ◽  
Minimal Basis ◽  
Large Molecules ◽  
Charge Distributions

Abstract ab initio calculations using a minimal basis set of Gauss functions have been carried out on the molecules CH4 , C2H2, C2H4, N2, HCN and CH3NH2 in order to test the usefulness of the basis set in predicting properties such as charge distributions and dipole moments in large molecules.

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

Vicinal proton—proton coupling constants. Basis set dependence in SCF ab initio calculations

1993 ◽  
Vol 206 (1-4) ◽  
pp. 253-259 ◽  
Author(s):  
Jesús San-Fabián ◽  
Joaquín Guilleme ◽  
Ernesto Díez ◽  
Paolo Lazzeretti ◽  
Massimo Malagoli ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Coupling Constants ◽  
Basis Set ◽  
Proton Proton ◽  
Proton Coupling ◽  
Vicinal Proton

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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