The nuclear quadrupole moment of 14N. A theoretical prediction from full valence shell and full configuration interaction atomic wave functions
- 1 October 1987
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 87 (7) , 4020-4024
- https://doi.org/10.1063/1.452905
Abstract
Full configuration interaction ab initio studies of the 2p 3p 1P1 state of N+ are carried out in order to obtain the molecular electric field gradient at the nitrogen nucleus. A careful calibration of the basis set leads to a q value (−0.94 a.u.) obtained using a 〈13s9p5d2f/10s7p5d2f〉 basis set with an estimated accuracy of ±0.01 a.u. Combined with the experimental nuclear quadrupole coupling constant for this system, we predict the nuclear quadrupole moment of 14N to be Q(14N)=(20.7±0.4) mb.Keywords
This publication has 16 references indexed in Scilit:
- Nitrogen quadrupole coupling constants for HCN and H2CN+: Explanation of the absence of fine structure in the microwave spectrum of interstellar H2CN+The Journal of Chemical Physics, 1986
- Two-dimensional, fully numerical molecular calculationsMolecular Physics, 1985
- Ab initio quantum chemical studies of electric field gradients in the hydrogen bonded molecular nitrogen-hydrogen fluoride and molecular nitrogen-hydrogen chloride complexesThe Journal of Physical Chemistry, 1985
- Nuclear quadrupole moment of lithium from combined fully numerical and discrete basis-set calculations on LiHChemical Physics Letters, 1984
- Comparative SCF and CI studies of NH3 and PH3The Journal of Chemical Physics, 1973
- Vibrational and Other Corrections to the Nuclear Quadrupole Moment of 14N in AmmoniaThe Journal of Chemical Physics, 1972
- A comparison of one-electron properties calculated from Gaussian SCF and CI wavefunctionsTheoretical Chemistry Accounts, 1971
- “Ab Initio” Calculation of the Quadrupole Coupling Constant of 14N in HCN, FCN, ClCN, HC2CN, CN−, OCN−, SCN− and the Examination of the Townes–Dailey Interpretation in Terms of Exclusive OrbitalsThe Journal of Chemical Physics, 1969
- Interpretation of Nuclear Quadrupole Coupling in Nitrogen Containing Molecules with Ab Initio Molecular-Orbital WavefunctionsThe Journal of Chemical Physics, 1968
- Atomic Hyperfine Structure. I. Polarization Wave Functions for the Ground States of B, C, N, O, and FPhysical Review B, 1968