Direct non-born-oppenheimer variational calculations of all bound vibrational states corresponding to the first rotational excitation of D<inf>2</inf> performed with explicitly correlated all-particle Gaussian functions

Keeper L. Sharkey, Nikita Kirnosov, Ludwik Adamowicz

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Direct variational calculations where the Born-Oppenheimer approximation is not assumed are done for all rovibrational states of the D<inf>2</inf> molecule corresponding to first excited rotational level (the N = 1 states). All-particle explicitly correlated Gaussian basis functions are used in the calculations. The exponential parameters of the Gaussians are optimized with the aid of analytically calculated energy gradient determined with respect to these parameters. The results allow to determine the ortho-para spin isomerization energies as a function of the vibrational quantum number.

Original languageEnglish (US)
Article number174307
JournalThe Journal of Chemical Physics
Volume142
Issue number17
DOIs
StatePublished - May 7 2015

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vibrational states
Born approximation
Born-Oppenheimer approximation
Isomerization
isomerization
quantum numbers
excitation
gradients
Molecules
energy
molecules

ASJC Scopus subject areas

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

Cite this

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abstract = "Direct variational calculations where the Born-Oppenheimer approximation is not assumed are done for all rovibrational states of the D2 molecule corresponding to first excited rotational level (the N = 1 states). All-particle explicitly correlated Gaussian basis functions are used in the calculations. The exponential parameters of the Gaussians are optimized with the aid of analytically calculated energy gradient determined with respect to these parameters. The results allow to determine the ortho-para spin isomerization energies as a function of the vibrational quantum number.",
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AU - Kirnosov, Nikita

AU - Adamowicz, Ludwik

PY - 2015/5/7

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N2 - Direct variational calculations where the Born-Oppenheimer approximation is not assumed are done for all rovibrational states of the D2 molecule corresponding to first excited rotational level (the N = 1 states). All-particle explicitly correlated Gaussian basis functions are used in the calculations. The exponential parameters of the Gaussians are optimized with the aid of analytically calculated energy gradient determined with respect to these parameters. The results allow to determine the ortho-para spin isomerization energies as a function of the vibrational quantum number.

AB - Direct variational calculations where the Born-Oppenheimer approximation is not assumed are done for all rovibrational states of the D2 molecule corresponding to first excited rotational level (the N = 1 states). All-particle explicitly correlated Gaussian basis functions are used in the calculations. The exponential parameters of the Gaussians are optimized with the aid of analytically calculated energy gradient determined with respect to these parameters. The results allow to determine the ortho-para spin isomerization energies as a function of the vibrational quantum number.

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