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Semirigorous bounds for the dipole moments and transition moments of the LiH molecule

Authors: Delano P. Chong; Stephen R. Langhoff;

Semirigorous bounds for the dipole moments and transition moments of the LiH molecule

Abstract

Weinhold’s formula for the upper and lower bounds to transition moments is extended to include transitions between states of the same symmetry. Chong’s semirigorous expression for the lower bound to the overlap between the approximate and the true wavefunctions is studied and applied to the calculation of error limits for the dipole moments and transition moments of LiH at R=3.015 bohr. With high-quality wavefunctions, the results are: μ (X 1Σ+) =5.836±0.262 D; μ (A 1Σ+) =−5.078±0.344 D; w (X 1Σ+) =0.94 (+0.13, −0.18); w (X 1Σ+−B 1Π) =1.29±0.23 ea0; and w (A 1Σ+−B 1Π) =1.82±0.24 ea0.

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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
11
Average
Top 10%
Average
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