Electric Quadrupole Moment of the 14N Nucleus Determined by ab initio Cl Calculation on NH3

Author:

Ha Tae-Kyu1

Affiliation:

1. Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH-Zentrum, CH-8092 Zurich, Switzerland

Abstract

Based on the calculated electric field gradient (q) from ab initio Cl wavefunctions with large basis set (including ƒ functions on N and d functions on H) and the experimental nuclear quadrupole coupling constant (e Q q) for nitrogen in NH3, an improved value o f the quadrupole moment of 14N is proposed as Q (14N ) = 2.08 x 10-26 cm2. The value calculated using a wavefunction near the Hartree-Fock limit enlarged ≈ 10% by the Cl treatment.

Publisher

Walter de Gruyter GmbH

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy,Mathematical Physics

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