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

@article{Puzzarini2008AbIC,
  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},
  year={2008},
  volume={121},
  pages={1-10}
}
  • 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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References

SHOWING 1-10 OF 58 REFERENCES
An ab initio study of vibrational corrections to the electrical properties of the second-row hydrides
Accurate ab initio calculations of the dipole and quadrupole moments, polarizabilities and polarizability anisotropies are reported for the second-row hydrides, silane (SiH4), phosphine (PH3),Expand
The nuclear-spin-rotation constants of HCY, HSiY, and SiY(2) (Y=F, Cl): an ab initio study.
The nuclear-spin-rotation constants of fluoro- (HCF) and chloro- (HCCl) carbene, of the corresponding silylenes (HSiF and HSiCl), and of difluoro- and dichlorosilylene (SiF(2) and SiCl(2)) areExpand
Critical analysis of the spin-rotation constants of CF2 and CCl2: A theoretical investigation
Quantum chemical ab initio calculations for the spin-rotation constants of difluorocarbene (CF2) and dichlorocarbene (CCl2) were carried out using coupled-cluster techniques with sequences ofExpand
Dipole and quadrupole moments of small molecules. An ab initio study using perturbatively corrected, multi-reference, configuration interaction wave functions
Abstract An ab initio study of the dipole and quadrupole moments of 17 small molecules, O2, NO, N2, CO, HF, HCl, N2O, CO2, OCS, CS2, NH3, C2H2, O3, SO2, H2O, H2CO and C2H2, is reported. The momentsExpand
The vibrational dependence of the magnetic hyperfine interaction constants of ammonia
Abstract Using the nonrigid invertor method and the first (RPA) and second order (SOPPA) polarization propagator approximations, we have evaluated the magnetic hyperfine structure constants (theExpand
The Lamb-dip spectrum of phosphine: The nuclear hyperfine structure due to hydrogen and phosphorus
Abstract For the first time, the hyperfine structure of the rotational J  = 1 ← 0 ( K  = 0) and J  = 2 ← 1 ( K  = 0, 1) transitions of phosphine has been resolved by using microwave spectroscopy. ToExpand
Geometries and multipole moments of AlH4−, SiH4, PH3, H2S and HCl
Abstract Second-order M o ller–Plesset, perturbation theory geometry optimizations for AlH4−, SiH4, PH3, H2S and HCl are performed with [11s8p2d1f] and [11s8p3d2flg] basis sets of contractedExpand
A theoretical investigation of the equilibrium electric dipole moment of ammonia
Abstract From a series of highly accurate ab initio calculations, the non-relativistic CCSD(T) basis set limit value of the equilibrium electric dipole moment ( μ e ) of NH 3 has been determined.Expand
The accuracy of molecular dipole moments in standard electronic structure calculations
Abstract A systematic investigation has been carried out of the accuracy of calculated molecular equilibrium dipole moments of 11 polar closed-shell molecules, using the HF, MP2, CCSD and CCSD(T)Expand
Quadrupole moments, magnetisabilities and rotational g factors for first- and second-row hydrides
Abstract The related properties of quadrupole moment, magnetisability and rotational g factor were calculated by self-consistent field and coupled Hartree—Fock theory for the first- and second-rowExpand
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1
2
3
4
5
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