The coupled cluster theory in conjunction with core valence triple and quadruple zeta basis sets has been employed for investigating electric, magnetic and spectroscopic properties of ammonia and phosphine. Namely molecular dipole and quadrupole moments, NMR shielding and spin-rotation constants, as well as spectroscopic properties such as rotational and centrifugal distortion constants as well as harmonic and anharmonic frequencies of NH3 and PH3 have been determined at a high level of accuracy. To obtain parameters directly comparable to experiment, vibrational effects have also been taken into account. In addition, the basis set convergence has been investigated for the molecular dipole moment.

Ab initio characterization of XH3 (X=N,P). II. Electric, magnetic and spectroscopic properties of ammonia and phosphine

PUZZARINI, CRISTINA
2008

Abstract

The coupled cluster theory in conjunction with core valence triple and quadruple zeta basis sets has been employed for investigating electric, magnetic and spectroscopic properties of ammonia and phosphine. Namely molecular dipole and quadrupole moments, NMR shielding and spin-rotation constants, as well as spectroscopic properties such as rotational and centrifugal distortion constants as well as harmonic and anharmonic frequencies of NH3 and PH3 have been determined at a high level of accuracy. To obtain parameters directly comparable to experiment, vibrational effects have also been taken into account. In addition, the basis set convergence has been investigated for the molecular dipole moment.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/62949
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