Bond orders and valencies from ab initio wavefunctions: Application to prototypical molecules and to the characterization of solitons in polyenes
✍ Scribed by Hugo O. Villar; Michel Dupuis
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 638 KB
- Volume
- 142
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
Recent improved definitions of bond order and valencies are reviewed. Extensive tests of the determination of these properties from ab initio wavefunctions are reported, using prototypical molecules, such as methyl radical, ethylene, acetylene, water and hydrogen fluoride. The extension of these definitions to the unrestricted Hartree-Fock and post Hartree-Fock levels of theory are discussed. The concepts are applied to the study of charge carrier defects in large polyene molecules. Post Hartree-Fock calculations are carried out at the MC SCF level of theory using a complete I[ active space for the CSH7, C,H,, C,H, I and C, ,H, 3 radicals.
The fully optimized structures are reported and their electronic properties analyzed in terms of bond orders.