Abstract
Based on the total bond energy formula proposed in the preceding paper, a new calculation procedure is suggested in the present report for calculation of maximum bond energy structures. The calculation procedure can be employed not only to construct maximum bond energy hybrid orbitals and to optimize molecular geometries according to the total bond energy formula without using any other empirical relations or approximation, but also to calculate the vibrational force constants directly through the numerical second differentiation. The calculated results are in good agreement with the experimental ones, which show that the proposed procedure is reasonable.
| Original language | English |
|---|---|
| Pages (from-to) | 137-141 |
| Number of pages | 5 |
| Journal | Chemical Physics Letters |
| Volume | 179 |
| Issue number | 1-2 |
| DOIs | |
| State | Published - Apr 12 1991 |
ASJC Scopus subject areas
- Physics and Astronomy (all)
- Physical and Theoretical Chemistry