Ab Initio Calculations of Intermolecular Interaction Potentials of Corannulene Dimer

1998 ◽  
Vol 102 (4) ◽  
pp. 740-743 ◽  
Author(s):  
Seiji Tsuzuki ◽  
Tadafumi Uchimaru ◽  
Kazutoshi Tanabe
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Intermolecular Interaction ◽  
Interaction Potentials

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.

AB INITIO CALCULATIONS OF INTERMOLECULAR INTERACTION POTENTIALS OF FULLERENE-FRAGMENTS SYSTEMS

2005 ◽  
Vol 04 (01) ◽  
pp. 49-58 ◽  
Author(s):  
YUKIUMI KITA ◽  
KEI WAKO ◽  
ISAMU OKADA ◽  
MASANORI TACHIKAWA
Keyword(s):  
Ab Initio ◽  
Intermolecular Interaction ◽  
Correlation Energy ◽  
Basis Set ◽  
Basis Sets ◽  
Cubic Phase ◽  
Molecular Orbital Calculations ◽  
Interaction Potentials ◽  
Basis Set Superposition Error ◽  
Intermolecular Distances

We have performed the ab initio molecular orbital calculations for combinations of the fullerene-fragments as the models of the nonbonding interaction of C 60 dimer at the preferred configurations in the simple cubic phase. The intermolecular interaction potentials have been calculated using several basis sets with MP2 level of the electron correlation energy and the basis set superposition error correction. The strong dispersion attractions that is dominant in the van der Waals interaction has been found for the combinations of the fullerene-fragments. The equilibrium intermolecular distances obtained are in good agreement with the corresponding experimental value. The repulsive region of the intermolecular interaction calculated by ab initio method is found to be express by an atom–atom interaction potential with an anisotropic exponential type repulsive term, which is less steep than the conventional Lennard–Jones type potential.

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