P. Jeffrey Hay

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for main group elements Na to Bi

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 ...

Relativistic effects in <i>a</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective core potentials for molecular calculations. Applications to the uranium atom

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...

<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective core potentials for molecular calculations. II. All-electron comparisons and modifications of the procedure

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...

<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> studies of the electronic structrue of UF6, UF6+, and UF−6 using relativistic effective core potentials

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 covalent and ionic states of the xenon halides

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...

Polarization CI wavefunctions: the valence states of the NH radical

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...

Spin–orbit coupling and inelastic transitions in collisions of O(1<i>D</i>) with Ar, Kr, and Xe

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...

Ab initio studies of the electronic structure and geometry of uranium pentafluoride using relativistic effective core potentials

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTAb initio studies of the electronic structure and geometry of uranium pentafluoride using relativistic effective core potentialsWilla...

Relativistic and nonrelativistic effective core potentials for xenon. Applications to XeF, Xe2, and Xe2+

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...

Gaussian Basis Sets for Molecular Calculations

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

Ab initio effective core potentials (ECP’s) have been generated to replace the Coulomb, exchange, and core-orthogonality effects of the chemically inert core electron in the tra...

Relativistic contributions to the low-lying excitation energies and ionization potentials of the transition metals

Numerical Hartree–Fock calculations have been performed for the lowest terms of the dns2, dn+1s, and dn+2 configurations of the neutral transition metal atoms and the dns and dn...