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

  title={Ab initio characterization of XH3 (X = N,P). Part II. Electric, magnetic and spectroscopic properties of ammonia and phosphine},
  author={Cristina Puzzarini},
  journal={Theoretical Chemistry Accounts},
  • C. Puzzarini
  • Published 2008
  • Chemistry
  • Theoretical Chemistry Accounts
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… Expand
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