The Calculation of Electric Field Gradients from Ab Initio Wave Functions: 1,5-C2B3H5, 1,6-C2B4H6 and 1,2-C2B4H6.
Abstract
Ab initio wave functions for 1,5-C2B3H5, 1,6-C2B4H6, and 1,2-C2B4H6 have been calculated using both STO-3G and 4-31 basis sets. The components of the electric field gradient tensor at the boron nuclei have been calculated from these wave functions. The current calculations are also compared with previous calculations done with different basis sets than those used here.
Document Details
- Document Type
- Technical Report
- Publication Date
- Oct 20, 1974
- Accession Number
- ADA002260
Entities
People
- Chester T. O'konski
- John W. Jost
Organizations
- University of California, Berkeley