Journal ArticleDOI
A simplified representation of intermolecular potential energy
Geoffrey C. Maitland,E.B. Smith +1 more
TLDR
In this article, a new simple function which is capable of representing the intermolecular pair potential energy of the inert gases is proposed, based on the traditional n -6 reciprocal power potential with the modification that n is regarded as a function of separation rather than as a constant.About:
This article is published in Chemical Physics Letters.The article was published on 1973-10-15. It has received 151 citations till now. The article focuses on the topics: Pair potential & Effective potential.read more
Citations
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Book ChapterDOI
Multiplet Splitting in the X-ray Photoemission Spectra of Open-Shell Ions
TL;DR: The transition probability is then proportional to the occupied density of states and, of course, to the transition matrix element as discussed by the authors, which is an important simplification which accrues from the use of energetic photons.
Journal ArticleDOI
In pursuit of accurate interlayer potentials for twisted bilayer graphynes.
TL;DR: In this article, the authors describe their pursuit of capturing the interlayer interactions in bilayer graphynes with atomistic empirical potentials, namely the improved Lennard-Jones potential and Hod's interlayer potential, which is motivated by the objective of bringing out the role of anisotropy explicitly.
Book ChapterDOI
Approximate Quantum Mechanical Calculations on Molecular Energy Transfer and Predissociation
TL;DR: In this article, various quantum mechanical scattering methods for performing calculations on the vibrational and rotational energy transfer in three dimensional collisions involving polyatomic molecules are described, and calculations of the lifetimes of the preconditioned van der Waals molecules are also discussed.
Journal ArticleDOI
Calculation of Reduced Second Virial Coefficient Parameters for Angle Independent Intermolecular Potential Energy Functions
TL;DR: In this paper, a numerical procedure is described from which the reduced second virial coefficient and its derivatives with respect to reduced temperature can be determined for all angle independent, intermolecular potential energy functions.
Journal ArticleDOI
Long-range strength and anisotropies of molecule-molecule interactions: Ab initio calculations, spherical harmonics expansions, and the second virial coefficient for the H2⋯F2 gaseous mixture
TL;DR: In this article, an analytical representation of intermolecular interactions combines dynamical and structural viewpoints, utilizing a spherical harmonics expansion based on high-level ab initio generated stereodirected configurations.
References
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Journal ArticleDOI
Liquid argon: Monte carlo and molecular dynamics calculations
TL;DR: In this paper, the Axilrod-Teller three-body interaction was used to calculate the pair-potential functions of solid and gaseous argon and liquid argon.
Journal ArticleDOI
Intermolecular Potentials from Crossed-Beam Differential Elastic Scattering Measurements. IV. Ar+Ar
TL;DR: In this article, high-resolution low-energy elastic differential cross sections have been measured for Ar-Ar over a wide angular range and Rainbow structure as well as symmetry oscillations at wide angels were resolved.
Journal ArticleDOI
Improved Error Bounds for the Long-Range Forces between Atoms
George Starkschall,Roy G. Gordon +1 more
TL;DR: In this paper, error bounds for the long-range attractive potential between pairs of atoms and molecules have been calculated by constructing oscillator strength distributions which reproduce known dynamic polarizabilities, oscillator strengths, and photoionization cross sections.
Journal ArticleDOI
Intermolecular Potentials from Crossed Beam Differential Elastic Scattering Measurements. III. He+He and Ne+Ne
TL;DR: In this article, high-resolution differential cross sections for elastic scattering extending to wide scattering angles for He-He and Ne-Ne have been measured at two collision energies in the thermal range.