Exchange-repulsion energy in QM/EFP

2018 ◽  
Vol 149 (9) ◽  
pp. 094103 ◽  
Author(s):  
Claudia I. Viquez Rojas ◽  
Jonathan Fine ◽  
Lyudmila V. Slipchenko
Keyword(s):  
Repulsion Energy ◽  
Exchange Repulsion

Comparison of overlap-based models for approximating the exchange-repulsion energy

2006 ◽  
Vol 124 (24) ◽  
pp. 244101 ◽  
Author(s):  
Pär Söderhjelm ◽  
Gunnar Karlström ◽  
Ulf Ryde
Keyword(s):  
Repulsion Energy ◽  
Exchange Repulsion

Development of additive isotropic site potential for exchange-repulsion energy, based on intermolecular perturbation theory

2009 ◽  
Vol 87 (12) ◽  
pp. 1727-1732 ◽  
Author(s):  
Daisuke Yokogawa ◽  
Hirofumi Sato ◽  
Sergey Gusarov ◽  
Andriy Kovalenko
Keyword(s):  
Perturbation Theory ◽  
Local Density ◽  
Basis Set ◽  
Site Model ◽  
Repulsion Energy ◽  
Local Site ◽  
Exchange Repulsion ◽  
Statistical Mechanical ◽  
Simple Molecules ◽  
Intermolecular Perturbation Theory

We have developed an additive spherical site potential for exchange-repulsion energy by applying the local density approximation in Hilbert space, the local-site approximation, and the s-type auxiliary basis set to the equation derived from intermolecular perturbation theory. The method efficiently addresses the decomposition of molecular interactions derived from quantum chemistry into additive spherical site potentials, required as force field input in a statistical-mechanical, reference interaction site model (RISM and 3D-RISM), molecular theory of solvation. The present method reproduces the exchange-repulsion energy between simple molecules obtained from quantum chemical calculations.

Many-orbital cluster expansion for the exchange-repulsion energy in the interaction of closed-shell systems

1979 ◽  
Vol 52 (2) ◽  
pp. 93-101 ◽  
Author(s):  
Marek Bulski ◽  
Grzegorz Chałasiński ◽  
Bogumił Jeziorski
Keyword(s):  
Cluster Expansion ◽  
Closed Shell ◽  
Repulsion Energy ◽  
Exchange Repulsion

Modeling of the Exchange Repulsion Energy

1998 ◽  
Vol 102 (42) ◽  
pp. 8182-8192 ◽  
Author(s):  
Steve Brdarski ◽  
Gunnar Karlström
Keyword(s):  
Repulsion Energy ◽  
Exchange Repulsion

Effective basis sets for calculations of exchange-repulsion energy

1984 ◽  
Vol 26 (6) ◽  
pp. 971-982 ◽  
Author(s):  
Maciej Gutowski ◽  
Grzegorz Cha?asi??ski ◽  
Jeanne Van Duijneveldt-Van De Rijdt
Keyword(s):  
Basis Sets ◽  
Repulsion Energy ◽  
Exchange Repulsion

Hardness and HOMO-LUMO Gap Probed by the Helium Atom Pushing the Molecular Surface of the First-Row Hydride Molecules

2003 ◽  
Vol 68 (12) ◽  
pp. 2344-2354 ◽  
Author(s):  
Edyta Małolepsza ◽  
Lucjan Piela
Keyword(s):  
Helium Atom ◽  
Pauli Exclusion Principle ◽  
Structure Change ◽  
Molecular Surface ◽  
Exclusion Principle ◽  
Probe Position ◽  
Repulsion Energy ◽  
Ionic Dissociation ◽  
Probe Site ◽  
Homo Lumo

A molecular surface defined as an isosurface of the valence repulsion energy may be hard or soft with respect to probe penetration. As a probe, the helium atom has been chosen. In addition, the Pauli exclusion principle makes the electronic structure change when the probe pushes the molecule (at a fixed positions of its nuclei). This results in a HOMO-LUMO gap dependence on the probe site on the isosurface. A smaller gap at a given probe position reflects a larger reactivity of the site with respect to the ionic dissociation.

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