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Journal ArticleDOI

The Energy Levels of a Rotating Vibrator

J. L. Dunham
- 15 Sep 1932 - 
- Vol. 41, Iss: 6, pp 721-731
TLDR
In this paper, the energy levels of a rotating vibrator are calculated in considerable detail by means of the Wentzel-Brillouin-Kramers method and a set of correction terms which appear in the earlier members of the equation are determined.
Abstract
The energy levels of a rotating vibrator are calculated in considerable detail by means of the Wentzel-Brillouin-Kramers method. The new terms determined are ${\ensuremath{\omega}}_{e}z$ and a set of correction terms which appear in the earlier members of the equation. These correction terms enter in such a way that ${\ensuremath{\omega}}_{e}$ is not exactly the coefficient of ($v+\frac{1}{2}$); ${B}_{e}$ is not exactly the coefficient of $K(K+1)$, etc. However the differences are small and are detectable only in the case of light molecules. The correction terms are of the magnitude of $\frac{{{B}_{e}}^{2}}{{{\ensuremath{\omega}}_{e}}^{2}}$. Formulas for the effect of the correction terms on isotope shifts are given, and for the calculation of the correction terms themselves. Also a method is given for obtaining actual potential functions from band spectrum data, based on Morse's potential function. Finally the numerical magnitude of the correction terms for several states of ${\mathrm{H}}_{2}$ and for NaH is discussed.

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Journal ArticleDOI

Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16–18 elements

TL;DR: In this article, a series of correlation consistent basis sets have been developed for the post-d group 16-18 elements in conjunction with small-core relativistic pseudopotentials of the energy-consistent variety.
Journal ArticleDOI

Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited

TL;DR: In this paper, the authors show that the cause of these errors is a result of two inter-related problems: near duplication of the exponents in two of the d sets and a lack of high-exponent functions in the early members of the sets.
Journal ArticleDOI

Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited

TL;DR: In this article, two different optimization strategies were investigated, which led to two families of core-valence basis sets when the optimized functions were added to the standard correlation consistent basis sets (cc-pVnZ).
Journal ArticleDOI

Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H2→H2+H reaction

TL;DR: In this paper, the authors used correlation consistent Gaussian basis sets from double to sextuple zeta quality to estimate the barrier height of the H+H2 exchange reaction.
Journal ArticleDOI

Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc–Zn

TL;DR: Two families of basis sets that systematically converge towards the complete basis set (CBS) limit have been developed for the first-row transition metal elements Sc-Zn and nonrelativistic and Douglas-Kroll-Hess (-DK) relativistic are presented.