Non-Born-Oppenheimer calculations of the pure vibrational spectrum of T2 including relativistic corrections

Monika Stanke, Ludwik Adamowicz

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

We report very accurate calculations of the complete pure vibrational spectrum of the T2 molecule with an approach where the Born-Oppenheimer (BO) approximation is not assumed. As the considered states correspond to the zero total angular momentum, their non-BO wave functions are spherically symmetric and are expanded in terms of all-particle, one-center, spherically symmetric explicitly correlated Gaussian functions multiplied by even nonnegative powers of the internuclear distance. The nonrelativistic energies of the states obtained in the non-BO calculations are corrected for the relativistic effects of the order of α2 (where α is the fine structure constant) calculated as expectation values of the operators representing these effects.

Original languageEnglish (US)
Article number154302
JournalThe Journal of Chemical Physics
Volume141
Issue number15
DOIs
StatePublished - Oct 21 2014

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Vibrational spectra
vibrational spectra
Born approximation
Born-Oppenheimer approximation
Angular momentum
relativistic effects
Wave functions
angular momentum
fine structure
wave functions
operators
Molecules
molecules
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Non-Born-Oppenheimer calculations of the pure vibrational spectrum of T2 including relativistic corrections. / Stanke, Monika; Adamowicz, Ludwik.

In: The Journal of Chemical Physics, Vol. 141, No. 15, 154302, 21.10.2014.

Research output: Contribution to journalArticle

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