Accurate non-Born-Oppenheimer calculations of the complete pure vibrational spectrum of ditritium using all-particle explicitly correlated Gaussian functions

Sergiy Bubin, Monika Stanke, Ludwik Adamowicz

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Very accurate variational calculations of the complete pure vibrational spectrum of the ditritium (T2) molecule are performed within the framework where the Born-Oppenheimer approximation is not assumed. After separating out the center-of-mass motion from the total laboratory-frame Hamiltonian, T2 becomes a three-particle problem. States corresponding to the zero total angular momentum, which are pure vibrational states, are spherically symmetric in this framework. The wave functions of these states are expanded in terms of all-particle, one-center, spherically symmetric explicitly correlated Gaussian functions multiplied by even non-negative powers of the internuclear distance. In the calculations the total energies, the dissociation energies, and expectation values of some operators dependent on interparticle distances are determined.

Original languageEnglish
Article number154303
JournalJournal of Chemical Physics
Volume140
Issue number15
DOIs
Publication statusPublished - Apr 21 2014
Externally publishedYes

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Vibrational spectra
vibrational spectra
Born approximation
Hamiltonians
Born-Oppenheimer approximation
Angular momentum
Wave functions
vibrational states
center of mass
angular momentum
wave functions
dissociation
operators
Molecules
energy
molecules

ASJC Scopus subject areas

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

Cite this

Accurate non-Born-Oppenheimer calculations of the complete pure vibrational spectrum of ditritium using all-particle explicitly correlated Gaussian functions. / Bubin, Sergiy; Stanke, Monika; Adamowicz, Ludwik.

In: Journal of Chemical Physics, Vol. 140, No. 15, 154303, 21.04.2014.

Research output: Contribution to journalArticle

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