Non-born-oppenheimer calculations of the ground state of H 3

Mauricio Cafiero, Ludwik Adamowicz

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

We present quantum-mechanical calculations for the ground state of the H 3 system performed without the Born - Oppenehimer approximation. In the calculations we use explicitly correlated Gaussian basis functions that explicitly depend on all of the interparticle distances. These basis functions allow us to achieve high accuracy while explicitly describing nucleus-nucleus, nucleus-electron, and electron-electron correlation effects. Gaussian basis sets ranging in size from 85 to 950 functions have been optimized using a gradient-based procedure. The issue of defining and extracting the H 3 molecular structure based on the non-BO wave function is also discussed.

Original languageEnglish (US)
Pages (from-to)2679-2686
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume107
Issue number14
DOIs
StatePublished - Nov 15 2007

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Ground state
nuclei
ground state
Born approximation
Electron correlations
electrons
Electrons
Wave functions
Molecular structure
molecular structure
wave functions
gradients

Keywords

  • Correlated gaussians
  • Hydrogen
  • Non-born-oppenheimer
  • Nuclear density
  • Variational

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Non-born-oppenheimer calculations of the ground state of H 3 . / Cafiero, Mauricio; Adamowicz, Ludwik.

In: International Journal of Quantum Chemistry, Vol. 107, No. 14, 15.11.2007, p. 2679-2686.

Research output: Contribution to journalArticle

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