Quantum chemical definition and calculation of valence

Guang Xian Xu, Chang Guo Zhan

Research output: Contribution to journalArticlepeer-review

5 Scopus citations


A new quantum chemical definition of atomic valence is proposed by taking into account both the final and initial states of atoms forming molecules. For the practical calculation, we present a corresponding concrete calculation procedure within the framework of the maximum overlap population principle, which is very simple and very easy to perform. The calculated numerical results are in good agreement with chemists' intuitive concept of chemical bonding. For example, the valences of atoms H, C, N, O and F in all the analysed stable molecules are always close to 1, 4, 3, 2 and 1, respectively, which may be very useful in investigations of molecular structures.

Original languageEnglish
Pages (from-to)53-57
Number of pages5
JournalJournal of Molecular Structure: THEOCHEM
Issue numberC
StatePublished - Feb 25 1993

Bibliographical note

Funding Information:
This project was supported by the National Natural Science Foundation of China.

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


Dive into the research topics of 'Quantum chemical definition and calculation of valence'. Together they form a unique fingerprint.

Cite this