New more accurate calculations of the ground state potential energy surface of H3+

Michele Pavanello, Wei Cheng Tung, Filip Leonarski, Ludwik Adamowicz

Research output: Contribution to journalArticle

26 Citations (Scopus)

Abstract

Explicitly correlated Gaussian functions with floating centers have been employed to recalculate the ground state potential energy surface (PES) of the H3+ ion with much higher accuracy than it was done before. The nonlinear parameters of the Gaussians (i.e., the exponents and the centers) have been variationally optimized with a procedure employing the analytical gradient of the energy with respect to these parameters. The basis sets for calculating new PES points were guessed from the points already calculated. This allowed us to considerably speed up the calculations and achieve very high accuracy of the results.

Original languageEnglish (US)
Article number074105
JournalThe Journal of Chemical Physics
Volume130
Issue number7
DOIs
StatePublished - 2009

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Potential energy surfaces
Ground state
potential energy
Ions
ground state
floating
exponents
gradients
ions
energy

ASJC Scopus subject areas

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

Cite this

New more accurate calculations of the ground state potential energy surface of H3+. / Pavanello, Michele; Tung, Wei Cheng; Leonarski, Filip; Adamowicz, Ludwik.

In: The Journal of Chemical Physics, Vol. 130, No. 7, 074105, 2009.

Research output: Contribution to journalArticle

Pavanello, Michele ; Tung, Wei Cheng ; Leonarski, Filip ; Adamowicz, Ludwik. / New more accurate calculations of the ground state potential energy surface of H3+. In: The Journal of Chemical Physics. 2009 ; Vol. 130, No. 7.
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