Journal ArticleDOI
Calculation of molecule-molecule intermolecular potentials using electron gas methods
Reads0
Chats0
TLDR
In this article, a procedure for extending electron gas calculations to molecule-molecule interactions is presented which allows rapid determination of the dependence of intermolecular potentials on all vibration and rotation coordinates.About:
This article is published in Chemical Physics Letters.The article was published on 1975-06-15. It has received 39 citations till now.read more
Citations
More filters
Journal ArticleDOI
Intermolecular potential surfaces from electron gas methods. I. Angle and distance dependence of the He–CO2 and Ar–CO2 interactions
TL;DR: In this paper, angle dependent intermolecular potential energy surfaces suitable for use in studies of rotationally inelastic collisions of rigid linear CO2 with Ar and He are calculated using the electron gas model to obtain the short range interactions and join them smoothly to the long range van der Waals tails of the preceding paper.
Journal ArticleDOI
Atom−atom potentials via electron gas theory
TL;DR: In this paper, the Gordon-Kim electron gas model was used to derive a set of short range repulsive potentials for homoatomic pairs containing atoms up to Kr. These potentials correlate extremely well with experimental van der Waals and nonbonded radii.
Journal ArticleDOI
Scaled electron gas approximation for intermolecular forces
Marvin Waldman,Roy G. Gordon +1 more
TL;DR: In this article, an electron gas theory for intermolecular forces due to Gordon and Kim is modified by multiplicative scaling factors for the kinetic, exchange, and correlation terms in the energy functional.
Journal ArticleDOI
Defect properties of ionic solids. II. Point defect energies based on modified electron-gas potentials
W C Mackrodt,R F Stewart +1 more
TL;DR: In this paper, a modified form of the electron-gas approximation is proposed for the calculation of interionic potentials in the solid state, and the results of these potentials are calculated and compared both with experiment and with the results derived from other theoretical methods.
Journal ArticleDOI
The calculation of intermolecular forces. A critical examination of the Gordon-Kim model
TL;DR: Numerical comparisons with the best available data on the homonuclear inert-gas dimers are presented which demonstrate the accuracy one can obtain with this simple and computationally fast model.
References
More filters
Journal ArticleDOI
Theory for the Forces between Closed‐Shell Atoms and Molecules
Roy G. Gordon,Yung Sik Kim +1 more
TL;DR: In this paper, a simple model is presented for calculating the forces between closed-shell atoms and molecules in the regions both of the attractive well and of the repulsive wall at shorter distances.
Journal ArticleDOI
Unified theory for the intermolecular forces between closed shell atoms and ions
Yung Sik Kim,R. G. Gordon +1 more
TL;DR: In this article, a simple theoretical model for intermolecular forces is developed in such a way that it includes simultaneously the effects of short-range and long-range interactions, and the results are in good agreement with available experimental results for closed shell atom-atom and ion-atom interactions, over the whole range of internuclear distances.
Journal ArticleDOI
Rotational excitation of HCN by collisions
Sheldon Green,Patrick Thaddeus +1 more
TL;DR: In this article, the rotational excitation of HCN by collisions with He atoms at temperatures below 100 K were computed from first principles and were presented in tabular form, where the potential energy surface was obtained by using the uniform electron gas model of Gordon and Kim (1972) and then joined smoothly to the asymptotic long-range perturbation theory potential valid at large separations.
Journal ArticleDOI
Study of the electron gas approximation
Yung Sik Kim,Roy G. Gordon +1 more
TL;DR: In this article, the applicability to atoms of the uniform electron gas energy expression in terms of the local atomic electron density was tested. But the authors did not examine the effect of the finiteness of the atoms by treating a uniform ion gas with a finite number of electrons.
Journal ArticleDOI
Interaction potential between two rigid HF molecules
TL;DR: In this article, the potential energy surface for the interaction of two rigid HF molecules has been calculated within the ab initio self-consistent field framework, and some preliminary attempts to fit the surface to an analytic form are described.