A consistent set of ab initio effective core potentials (ECP) has been generated for the main group elements from Na to Bi using the procedure originally developed by Kahn. The ...
The procedure of deriving ab initio effective core potentials (ECP) to incorporate the Coulomb and exchange effects as well as orthogonality constraints from the inner core elec...
Recently methods have been developed [L. R. Kahn, P. Baybutt, and D. G. Truhlar, J. Chem. Phys. 65, 3826 (1976)] to replace the core electrons of atoms by ab initio effective co...
A b initio calculations are performed on the electronic states of UF6, UF6+, and UF−6 using a relativistic effective core potential (ECP) for uranium and a nonrelativistic ECP f...
The electronic states and spectroscopic properties of the xenon halides, XeX (where X=F, C1, Br, I), are characterized on the basis of ab initio configuration interaction calcul...
The polarization configuration interaction (POL–CI) wavefunction is described. Calculations are reported for the X 3Σ−, a 1Δ, b 1Σ+, A 3Π, and c 1Π states of the NH molecules in...
Inelastic collisions of O(1D) with Ar, Kr, and Xe have been treated in the multistate Landau–Zener and the close-coupling approximations. The coupling mechanism is spin–orbit mi...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTAb initio studies of the electronic structure and geometry of uranium pentafluoride using relativistic effective core potentialsWilla...
Valence electron calculations on the low-lying electronic states of XeF, Xe2, and Xe2+ are reported using recently developed nonrelativistic and relativistic effective core pote...
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