Configuration Interaction Effects on the Electric Field Gradient: 14N in Ammonia

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Abstract
The 14N electric field gradient in ammonia, computed from a series of one‐center expansion wavefunctions including configuration interaction with fixed molecular geometry and orbital parameters, is examined. Some emphasis is placed on major contributors to the field gradient other than the lone pair orbitals, and it is shown how the initial choice of important configurations can be made in relation to the field gradient value. The relation between total energy and field gradient is also examined.