Effective Intermolecular Interaction Potentials of Gaseous Fluorine, Chlorine, Bromine, and Iodine

2009 ◽  
Vol 30 (4) ◽  
pp. 1165-1178 ◽  
Author(s):  
M. Damyanova ◽  
L. Zarkova ◽  
U. Hohm
Keyword(s):  
Intermolecular Interaction ◽  
Interaction Potentials ◽  
Gaseous Fluorine

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.

scholarly journals Generation of crystal structures using known crystal structures as analogues

2016 ◽  
Vol 72 (4) ◽  
pp. 530-541 ◽  
Author(s):  
Jason C. Cole ◽  
Colin R. Groom ◽  
Murray G. Read ◽  
Ilenia Giangreco ◽  
Patrick McCabe ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Intermolecular Interaction ◽  
Single Component ◽  
Cambridge Structural Database ◽  
Shape Similarity ◽  
Interaction Potentials ◽  
Structural Database ◽  
The Many

This analysis attempts to answer the question of whether similar molecules crystallize in a similar manner. An analysis of structures in the Cambridge Structural Database shows that the answer is yes – sometimes they do, particularly for single-component structures. However, one does need to define what we mean bysimilarin both cases. Building on this observation we then demonstrate how this correlation between shape similarity and packing similarity can be used to generate potential lattices for molecules with no known crystal structure. Simple intermolecular interaction potentials can be used to minimize these potential lattices. Finally we discuss the many limitations of this approach.

On the sensitivity of thermal diffusion to the anisotropy of intermolecular interaction potentials

1993 ◽  
Vol 78 (1) ◽  
pp. 199-218 ◽  
Author(s):  
Ernest E. Hanson ◽  
Clement C.K. Wong ◽  
Frederick R.W. McCourt
Keyword(s):  
Intermolecular Interaction ◽  
Thermal Diffusion ◽  
Interaction Potentials

scholarly journals Pigment Spectra and Intermolecular Interaction Potentials in Glasses and Proteins

2007 ◽  
Vol 93 (7) ◽  
pp. 2491-2503 ◽  
Author(s):  
I. Renge ◽  
R. van Grondelle ◽  
J.P. Dekker
Keyword(s):  
Intermolecular Interaction ◽  
Interaction Potentials
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