One‐Electron Properties of Near‐Hartree–Fock Wavefunctions. I. Water

Autor:	J. W. Moskowitz, D. Neumann
Rok vydání:	1968
Předmět:	Dipole Deuterium Chemistry Quadrupole Moment (physics) Hartree–Fock method General Physics and Astronomy Electron Physical and Theoretical Chemistry Atomic physics Wave function Ground state
Zdroj:	The Journal of Chemical Physics. 49:2056-2070
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.1670367
Popis:	Self‐consistent‐field calculations are reported for the ground state of the water molecule in a contracted and uncontracted Gaussian basis set. The uncontracted set is shown to be near the Hartree–Fock limit for water. One‐electron properties were computed from both wavefunctions. Our best estimates for several of these quantities are: dipole moment, μz = 1.995 D; quadrupole moment, θzz = − 0.108 and θxx = − 2.422 in buckinghams; octupole moment, Ωxxz = − 1.337 and Ωzzz = − 0.960 in units of 10−34 esu·cm3; average diamagnetic shielding at the proton, σAvd = 102.9 ppm; quadrupole coupling constant at the deuteron, (eqQ / h)AA = 343.9 kc/sec, and at the oxygen, (eqQ / h)aa = − 8.34 Mc / sec. The effect of including d‐type Gaussian functions in the basis is examined.
Databáze:	OpenAIRE
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