The Calculation of Electric Field Gradients in Ammonia from Ab Initio Wave Functions,
Abstract
Ab initio wave functions for NH3 have been calculated using STO-NG, 4-31, and 6-31 basis sets. The electric field gradients (efg's) calculated from these wave functions have been compared to previous calculations. The results from the two split valence shell calculations are in good agreement with efg's calculated from extended SCF and SCF-CI calculations. A new value of the quadrupole moment for 14N is suggested. The use of the 4-31 basis set to calculate field gradients in larger molecules is proposed. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Sep 16, 1974
- Accession Number
- AD0787837
Entities
People
- Chester T. O'konski
- John W. Jost
Organizations
- University of California, Berkeley