Effctive nonadiabatic calculations on the ground state of the HD+ molecule

Pawel M. Kozlowski, Ludwik Adamowicz

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The nonadiabatic methodology, which is based on an effective elimination of the center‐of‐mass motion rather than explicit separation achieved by a coordinate transformation, is applied to the ground state of the HD+ molecule. The many‐body nonadiabatic wave function is generated in terms of explicitly correlated Gaussian functions. The analytical first and second derivatives of the variational functional with respect to the Gaussian exponents are applied in conjunction with the Newton–Raphson optimization method to find the nonadiabatic energy and the ground–wave function. The numerical results are compared with conventional nonadiabatic calculations. © 1995 John Wiley & Sons, Inc.

Original languageEnglish (US)
Pages (from-to)245-250
Number of pages6
JournalInternational Journal of Quantum Chemistry
Volume55
Issue number3
DOIs
StatePublished - 1995

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Ground state
Molecules
ground state
coordinate transformations
Wave functions
molecules
elimination
wave functions
exponents
methodology
Derivatives
optimization
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Effctive nonadiabatic calculations on the ground state of the HD+ molecule. / Kozlowski, Pawel M.; Adamowicz, Ludwik.

In: International Journal of Quantum Chemistry, Vol. 55, No. 3, 1995, p. 245-250.

Research output: Contribution to journalArticle

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