Connecting a new non-adiabatic vibrational mass to the bonding mechanism of LiH: A quantum superposition of ionic and covalent states

Leonardo G. Diniz, Alexander Alijah, Ludwik Adamowicz, José R. Mohallem

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

Non-adiabatic vibrational calculations performed with the accuracy of 0.2 cm<sup>-1</sup> spanning the whole energy spectrum up to the dissociation limit for <sup>7</sup>LiH are reported. A so far unknown v=23 energy level is predicted. The key feature of the approach used in the calculations is a valence-bond (VB) based procedure for determining the effective masses of the two vibrating atoms, which depend on the internuclear distance, R. It is found that all LiH electrons participate in the vibrational motion. The R-dependent masses are obtained from the analysis of the simple VB two-configuration ionic-covalent representation of the electronic wave function. These findings are consistent with an interpretation of the chemical bond in LiH as a quantum mechanical superposition of one-electron ionic and covalent states.

Original languageEnglish (US)
Pages (from-to)89-94
Number of pages6
JournalChemical Physics Letters
Volume633
DOIs
StatePublished - May 30 2015

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valence
Electrons
Chemical bonds
chemical bonds
Wave functions
Electron energy levels
energy spectra
electrons
energy levels
wave functions
dissociation
Atoms
configurations
electronics
atoms

ASJC Scopus subject areas

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

Cite this

Connecting a new non-adiabatic vibrational mass to the bonding mechanism of LiH : A quantum superposition of ionic and covalent states. / Diniz, Leonardo G.; Alijah, Alexander; Adamowicz, Ludwik; Mohallem, José R.

In: Chemical Physics Letters, Vol. 633, 30.05.2015, p. 89-94.

Research output: Contribution to journalArticle

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