Analytical potential energy function and spectroscopic parameters for the ground and excited states of NaH

Chuan Lu Yang, Xin Zhang, Ke Li Han

Research output: Contribution to journalArticlepeer-review

36 Scopus citations

Abstract

A set of energies at different internuclear distances for the ground electronic state and two excited electronic states of NaH molecule have been calculated using valence internally contracted multireference configuration interaction(MRCI) including Davidson correction and three basis sets. Then, a potential energy curve (PEC) for each state was determined by extrapolating MRCI energies to the complete basis sets limit. Based on the PECs, accurate vibrational energy levels and rotational constants were determined. The computational PECs are were fitted to analytical potential energy functions using the Murrell-Sorbie potential function. Then, accurate spectroscopic parameters were calculated. Compared with experimental results, values obtained with the basis set extrapolation yield a potential energy curve that gives accurate vibrational energy levels, rotational constants and spectroscopic parameters for the NaH molecule.

Original languageEnglish (US)
Pages (from-to)209-213
Number of pages5
JournalJournal of Molecular Structure: THEOCHEM
Volume676
Issue number1-3
DOIs
StatePublished - May 14 2004

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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