Abstract
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.
Keywords
QuadrupoleWave functionChemistryAtomic physicsDipoleCoupling constantGround stateHartree–Fock methodMoment (physics)Basis setDiamagnetismGaussianProtonPhysicsComputational chemistryQuantum mechanicsDensity functional theoryMagnetic field
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Publication Info
- Year
- 1968
- Type
- article
- Volume
- 49
- Issue
- 5
- Pages
- 2056-2070
- Citations
- 291
- Access
- Closed
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Cite This
D. Neumann,
Jules W. Moskowitz
(1968).
One-Electron Properties of Near-Hartree–Fock Wavefunctions. I. Water.
The Journal of Chemical Physics
, 49
(5)
, 2056-2070.
https://doi.org/10.1063/1.1670367
Identifiers
- DOI
- 10.1063/1.1670367