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

摘要

Ab initio wave functions for NH3have been calculated using STO-NG, 4-31,and 6-31basis 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 4-31basis set to calculate field gradients in larger molecules is proposed. (Author)