Author： Grabenstetter J.E. Whitehead M.A.
Publisher： Taylor & Francis Ltd
ISSN： 1362-3028
Source： Molecular Physics, Vol.34, Iss.6, 1977-12, pp. : 1577-1582
Disclaimer: Any content in publications that violate the sovereignty, the constitution or regulations of the PRC is not accepted or approved by CNPIEC.
Abstract
A one-centre expansion wavefunction, electric field gradient, OCE-EFG, is compared with the effective field gradients from accurate two-centre expansion wavefunctions, TCE-EFG. The OCE-EFG is shown to be accurate; it is computationally economical. Guseinov's formula, for expanding elliptical coordinates as the product of two Legendre polynomials on different centres, is used to evaluate the two-centre integrals over Slater type orbitals, STOs.
Related content
Dirac-Fock one-centre expansion calculations on the molecular model systems ThH
Le Journal de Physique Colloques, Vol. 40, Iss. C4, 1979-04 ,pp. :
Access to resources
Recommend
Finite-difference solution of the united atom, one-centre expansion for H 2 +
Molecular Physics, Vol. 24, Iss. 4, 1972-10 ,pp. :