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Adiabatic approximation and nonadiabatic corrections in the discrete variable representation: Highly excited vibrational states of triatomic molecules
An adiabatic approximation for the calculation of excited vibrational (J=0) levels of triatomic molecules is developed using the discrete variable representation (DVR). The DVR is in the large amplitu...
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An exact solution of the van der Waals interaction between two ground-state hydrogen atoms. III
To supplement our previous work on the nonvariational momentum-space solution of the H(1s)–H(1s) van der Waals interaction, accuracy of the solution is examined through the local energy of the l...

The nuclear quadrupole moment of 14N. A theoretical prediction from full valence shell and full configuration interaction atomic wave functions

J. Chem. Phys. 87, 4020 (1987); doi:10.1063/1.452905

Issue Date: 1 October 1987

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Gustavo E. Scuseria and Henry F. Schaefer III
Department of Chemistry and Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720
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. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 26 May 1987; accepted 19 June 1987
Permalink: http://link.aip.org/link/?JCPSA6/87/4020/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.20.Tz
    Electronic structure of atoms and molecules: theory Specific calculations and results Electron correlation and CI calculations
  • 35.10.Di
    Experimentally derived information on atoms and molecules; instrumentation and techniques Atoms Electric and magnetic moments, polarizability
  • YEAR: 1987

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
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REFERENCES (22)
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