MRCI potential curve and analytical potential energy function of the ground state of H2

Chuan Lu Yang, Yu Jun Huang, Xin Zhang, Ke Li Han

Research output: Contribution to journalArticlepeer-review

40 Scopus citations

Abstract

The potential energy curve of the ground electronic state of H2 has been calculated using valence internally contracted multireference configuration interaction calculations and augmented correlation consistent basis sets(aug-cc-pV6Z). These give bond dissociation energy De = 4.7446 eV, which is very close to other theoretical values in the literature. The ab initio potential energies have been fitted to analytical potential energy function (APEF) using a 5-parameter Murrell-Sorbie potential energy function. Based on the APEF, we have calculated the spectroscopic parameters of the state and compared with the experimental data available at present.

Original languageEnglish (US)
Pages (from-to)289-293
Number of pages5
JournalJournal of Molecular Structure: THEOCHEM
Volume625
Issue number1-3
DOIs
StatePublished - May 5 2003

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'MRCI potential curve and analytical potential energy function of the ground state of H<sub>2</sub>'. Together they form a unique fingerprint.

Cite this