Ab Initio Calculations of Intermolecular Interaction of CHF3Dimer:  Origin of Attraction and Magnitude of CH/F Interaction

2003 ◽  
Vol 107 (39) ◽  
pp. 7962-7968 ◽  
Author(s):  
Seiji Tsuzuki ◽  
Tadafumi Uchimaru ◽  
Masuhiro Mikami ◽  
Shingo Urata
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Intermolecular Interaction

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.

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