Deuteron Quadrupole Coupling in Diatomic ``Hydrides''

Journal Article · Mon Jan 01 00:00:00 EST 1962 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.1732696· OSTI ID:4807488

Kolker, H. J.; Karplus, M.

For LiD and DF, the deuteron quadrupole coupling constant (eqQ/h) was calculated with single-determinant SCFLCAO-MO functions. The results obtained are 38 kc/sec for LiD and 373 kc/sec for DF, in rather satisfactory agreement with thc recently measured values (30 plus or minus 3 kc/sec for LiD and 340 plus or minus 40 kc/sec for DF). To evaluate the molecular integrals required for the detemination of q, a formulation in terms of confocal elliptic coordinates was used. This made possible the introduction of certain auxiliary functions that are very convenient for the calculation of field gradient and related integrals. A comparison of the quadrupole coupling constants obtained with a number of different molecular orbital functions is presented. The results demonstrate the importance of using atomic basis functions with exponents optimized for the molecular system and suggest that exact Hartree-Fock functions may yield relatively reliable values for field gradients and other one-electron weak-interaction parameters. A calculation of the field gradient at the Li nucleus (q = 0.0401 amu) yields a value of -3.7 x 10^-26 cm²for the Li⁷ quadrupole moment when combined with the coupling constant measurement of +346 plus or minus 1 kc/sec.

• Research Organization: Columbia Univ., New York
• Sponsoring Organization: USDOE
• NSA Number: NSA-16-011624
• OSTI ID: 4807488
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 4 Vol. 36; ISSN JCPSA6; ISSN 0021-9606
• Publisher: American Institute of Physics (AIP)
• Country of Publication: Country unknown/Code not available
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
DEUTERIUM COMPOUNDS
DEUTERONS
ELECTRIC FIELDS
ELECTRIC MOMENTS
HARTREE-FOCK METHOD
HYDRIDES
HYDROFLUORIC ACID
INTERACTIONS
LITHIUM
LITHIUM HYDRIDES
MATHEMATICS
NUCLEAR MODELS
QUADRUPOLES
QUANTUM MECHANICS