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.
|Number of pages||5|
|Journal||Journal of Molecular Structure: THEOCHEM|
|State||Published - Feb 25 1993|
Bibliographical noteFunding Information:
This project was supported by the National Natural Science Foundation of China.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry