Journal ArticleDOI
The van der Waals potentials between all the rare gas atoms from He to Rn
K. T. Tang,J. P. Toennies +1 more
TLDR
In this article, the interatomic van der Waals potentials for all the possible 21 homogeneous and heterogeneous pairs of rare gas atoms including radon were determined using the Tang-Toennies potential model and a set of previously derived combining rules.Abstract:
The interatomic van der Waals potentials for all the possible 21 homogeneous and heterogeneous pairs of rare gas atoms including radon are determined using the Tang–Toennies potential model and a set of previously derived combining rules. The three dispersion coefficients and the two Born–Mayer parameters needed for calculating the potential curves are listed.read more
Citations
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Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
TL;DR: In the past 30 years, Kohn-Sham density functional theory has emerged as the most popular electronic structure method in computational chemistry as mentioned in this paper, and it has been used to assess the ever-increasing number of approximate structures.
Journal ArticleDOI
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory.
Jiří Klimeš,Angelos Michaelides +1 more
TL;DR: The last decade has seen a surge of enthusiasm in the DFT community to tackle this problem and in so-doing to extend the applicability of DFT-based methods, and some of the promising schemes to emerge in recent years are discussed.
Journal ArticleDOI
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
Jiří Klimeš,Angelos Michaelides +1 more
TL;DR: The most widely used electronic structure technique, density functional theory (DFT), failing to describe them with standard approximations, therefore, applications of DFT to systems where dispersion is important have traditionally been of questionable accuracy as discussed by the authors.
Journal ArticleDOI
LEVEL: A computer program for solving the radial Schrödinger equation for bound and quasibound levels
TL;DR: Level as mentioned in this paper can automatically locate the bound and/or quasibounded levels of any smooth single- or double-minimum potential, and calculate inertial rotation and centrifugal distortion constants and various expectation values for those levels.
Journal ArticleDOI
MN15: A Kohn-Sham global-hybrid exchange-correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions.
TL;DR: For example, MN15 as mentioned in this paper gives the second smallest mean unsigned error (MUE) for 54 data on inherently multiconfigurational systems, and the smallest MUE for 313 single-reference chemical data, with MUEs for these three categories of 4.75, 1.85, and 0.25 kcal mol−1, respectively.
References
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Journal ArticleDOI
Handbook of Mathematical Functions
Journal ArticleDOI
An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients
K. T. Tang,J. Peter Toennies +1 more
TL;DR: In this paper, a simple expression for the radial dependent damping functions for the individual dispersion coefficients C2n for arbitrary even orders 2n was derived for the well region of the atom van der Waals potential with only five essential parameters A, b, C6, C8, and C10.
Journal ArticleDOI
A highly accurate interatomic potential for argon
TL;DR: A modified potential based on the individually damped model of Douketis, Scoles, Marchetti, Zen, and Thakkar as discussed by the authors was presented which fits, within experimental error, the accurate ultraviolet (UV) vibration-rotation spectrum of argon determined by UV laser absorption spectroscopy.
Journal ArticleDOI
Pseudo-spectral dipole oscillator strengths and dipole-dipole and triple-dipole dispersion energy coefficients for HF, HCl, HBr, He, Ne, Ar, Kr and Xe
Ashok Kumar,William J. Meath +1 more
TL;DR: Pseudo-dipole oscillator strengths and excitation energies are tabulated for the ground state HF, HCl and HBr molecules and Ne, Ar, Kr and Xe atoms.