Non-Born-Oppenheimer variational calculations of HT + bound states with zero angular momentum

Eugeniusz Bednarz, Sergiy Bubin, Ludwik Adamowicz

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Abstract

We report fully nonadiabatic calculations of all rotationless bound states of HT+ molecular ion (t+ p+ e-) carried out in the framework of the variational method. We show that, in all the states, except the two highest ones, the bond in the system can be described as covalent. In the highest two states the bond becomes essentially ionic and HT+ can be described as a T+ H+ complex. The wave function of the system was expanded in terms of spherically symmetric, explicitly correlated Gaussian functions with preexponential multipliers consisting of powers of the internuclear distance. Apart from the total energies of the states, we have calculated the expectation values of the t-p, t-e, and p-e interparticle distances, their squares, and the nucleus-nucleus correlation functions.

Original languageEnglish
Article number164302
JournalJournal of Chemical Physics
Volume122
Issue number16
DOIs
Publication statusPublished - Apr 22 2005

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ASJC Scopus subject areas

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

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