Accession Number : AD0787837

Title :   The Calculation of Electric Field Gradients in Ammonia from Ab Initio Wave Functions,

Corporate Author : CALIFORNIA UNIV BERKELEY DEPT OF CHEMISTRY

Personal Author(s) : O'Konski,Chester T. ; Jost,John W.

Report Date : 16 SEP 1974

Pagination or Media Count : 16

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)

Descriptors :   *Ammonia, Wave functions, Quadrupole moment, Electric fields, Gradients

Subject Categories : Physical Chemistry

Distribution Statement : APPROVED FOR PUBLIC RELEASE