✍ Scribed by Hanspeter Huber
No coin nor oath required. For personal study only.
The electric field gradient tensor at the hydrogen nucleus in water has been calcuhted in an SCF calculation with local nesr-Hartree-Fock qutity using asymmetric b&s sets. The results are in excellent agreement with results obtained by Davidson and Feller with a basis set of uniform near-Hartree-Fock quality and deviate only a few percent from esperimental results. Calculated and experimental data are combined to improve the transformed experimental values.
📜 SIMILAR VOLUMES
An OCE SCF calculation on HCI has been performed using P 29-ST0 basis. The electric field gradient at tic Cl nucleus is shown to arise principally from electron density very close to the Cl nucleus, as in ND', but in contrrrst to the situation in HD.
The electric field gradient (q) at the beryllium nucleus in BeH+ has been calculated as a function of the internuclear distance using the best BeH+ wavefunction available in the literature. Nuclear motion effects on q are computed as an average of q(R) over the vibrational wavefunction. It is shown