Electronic Structure of LiH and Quadrupole Moment of Li⁷

Journal Article · Tue Jan 01 04:00:00 EST 1963 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.1734290· OSTI ID:4652447

Kahalas, S. L.; Nesbet, R. K.

Hartree- Fock self-consistent field calculations of the Roothaan (LCAO-- MO) type were carried out on an electronic computer for LiH using an extended set of basis functions. Configuration interaction calculations resulted in a total molecular energy of 99.3% and a dissociation energy of 89.3% of the experimental values. It was found that large contributions occur from p pi orbitals in configuration interaction. Using a general method developed, the electricfield gradient was calculated in LiH. With Wemperer, Gold, and Wharton's measurement of the LiH quadrupole coupling constant, the quadrupole moment of the Li/sup 7/ nucleus was found to be --4.4 x 10/sup -26/ cm. This sign was unambiguously determined to be negative, in agreement with theoretical predictions from nuclear models. The dipole moment of LiH was calculated to be --5.89 D, and the quadrupole coupling constant of deuterium in LiD was calculated to be 35.3 kc/sec.

• Research Organization: Boston Univ.
• Sponsoring Organization: USDOE
• NSA Number: NSA-17-033909
• OSTI ID: 4652447
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 3 Vol. 39; ISSN 0021-9606
• Publisher: American Institute of Physics (AIP)
• Country of Publication: Country unknown/Code not available
• Language: English

Related Subjects

ATOMIC MODELS
BINDING ENERGY
CHEMISTRY
COMPUTERS
CONFIGURATION
DIPOLES
DISTRIBUTION
ELECTRIC FIELDS
ELECTRIC MOMENTS
ELECTRONS
ENERGY LEVELS
EQUATIONS
FIELD THEORY
HARTREE-FOCK METHOD
INTERACTIONS
ISOTOPE EFFECTS
LITHIUM 7
LITHIUM HYDRIDES
MOLECULES
NUCLEAR MODELS
NUCLEI
NUMERICALS
OSCILLATIONS
SELF-CONSISTENT FIELD
TABLES