Applied Quantum Chemistry of Nonmetallic Materials.
Abstract
The major advance made in the work supported under this Grant has been the development of what appears to be a very generally applicable procedure for carrying out ab initio calculations employing only the valence orbitals of atoms, molecules and presumably also of solids, and using a potential function to describe the charge distributions of the cores and the Phillips-Kleinman pseudopotential technique to account for the other interactions between the fully described valence orbitals and the emulated core orbitals. Some advances were also made in describing quantum-chemical results obtained on various molecular structures in terms which are readily interpretable to the practicing chemist and materials scientist. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 01, 1976
- Accession Number
- ADA035703
Entities
People
- John R. Van Wazer
Organizations
- Vanderbilt University