Accurate dipole moment curve and non-adiabatic effects on the high resolution spectroscopic properties of the LiH molecule

Leonardo G. Diniz, Nikita Kirnosov, Alexander Alijah, José R. Mohallem, Ludwik Adamowicz

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

A very accurate dipole moment curve (DMC) for the ground X1 Σ+ electronic state of the 7LiH molecule is reported. It is calculated with the use of all-particle explicitly correlated Gaussian functions with shifted centers. The DMC - the most accurate to our knowledge - and the corresponding highly accurate potential energy curve are used to calculate the transition energies, the transition dipole moments, and the Einstein coefficients for the rovibrational transitions with Δ J = - 1 and Δv ≤ 5. The importance of the non-adiabatic effects in determining these properties is evaluated using the model of a vibrational R-dependent effective reduced mass in the rovibrational calculations introduced earlier (Diniz et al., 2015). The results of the present calculations are used to assess the quality of the two complete linelists of 7LiH available in the literature.

Original languageEnglish (US)
Pages (from-to)22-28
Number of pages7
JournalJournal of Molecular Spectroscopy
Volume322
DOIs
StatePublished - Apr 1 2016

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Dipole moment
dipole moments
Molecules
high resolution
curves
molecules
Electronic states
Potential energy
potential energy
coefficients
electronics
energy

Keywords

  • Dipole moment
  • Einstein coefficients
  • Non-adiabatic effects

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Accurate dipole moment curve and non-adiabatic effects on the high resolution spectroscopic properties of the LiH molecule. / Diniz, Leonardo G.; Kirnosov, Nikita; Alijah, Alexander; Mohallem, José R.; Adamowicz, Ludwik.

In: Journal of Molecular Spectroscopy, Vol. 322, 01.04.2016, p. 22-28.

Research output: Contribution to journalArticle

Diniz, Leonardo G. ; Kirnosov, Nikita ; Alijah, Alexander ; Mohallem, José R. ; Adamowicz, Ludwik. / Accurate dipole moment curve and non-adiabatic effects on the high resolution spectroscopic properties of the LiH molecule. In: Journal of Molecular Spectroscopy. 2016 ; Vol. 322. pp. 22-28.
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