Accurate one-dimensional potential energy curve of the linear (H 2)2 cluster

Wei Cheng Tung, Michele Pavanello, Ludwik Adamowicz

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

We present a sub-0.3 K accuracy, ground-state one-dimensional potential energy curve of the metastable linear configuration of the (H2)2 cluster calculated exclusively with explicitly correlated Gaussian functions with shifted centers. The H2 internuclear distance is kept at the isolated H2 vibrational ground-state average value of 1.448 736 bohr and the intermonomer separation is varied between 2 and 100 bohrs. The analytical gradient of the energy with respect to the nonlinear parameters of the Gaussians (i.e., the exponents and the coordinates of the shifts) has been employed in the variational optimization of the wave function. Procedures for enlarging the basis set and for adjusting the centers of the Gaussians to the varying intermonomer separation have been developed and used in the calculations.

Original languageEnglish (US)
Article number124106
JournalThe Journal of Chemical Physics
Volume133
Issue number12
DOIs
StatePublished - Sep 28 2010

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Potential energy
Ground state
potential energy
ground state
curves
Wave functions
adjusting
wave functions
exponents
gradients
optimization
expansion
shift
configurations
energy

ASJC Scopus subject areas

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

Cite this

Accurate one-dimensional potential energy curve of the linear (H 2)2 cluster. / Tung, Wei Cheng; Pavanello, Michele; Adamowicz, Ludwik.

In: The Journal of Chemical Physics, Vol. 133, No. 12, 124106, 28.09.2010.

Research output: Contribution to journalArticle

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