Browsing by Author "Kahn, Luis R."
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THE ELECTRONIC STRUCTURE OF SMALL IRON CLUSTERS
Jaffe, R. L.; Kahn, Luis R. ( 1977 )Valenceelectron unrestricted HartreeFock calculations are reported for $Fe_{n}, n \leq 6$, and $Fe_{6}H$ using ab initio and empirical effective core potentials for iron. Exploratory studies are presented to determine ... 
THE IMPORTANCE OF RELATIVISTIC EFFECTS FOR CALCULATING SPECTROSCOPIC CONSTANTS FOR MOLECULES CONTAINING VERY HEAVY ATOMS
Wadt, W. R.; Hay, P. Jeffrey; Kahn, Luis R. ( 1978 )Ab initio multiconfiguration SCF and configuration interaction calculations are reported on the ground states of AuH and AuCl using both $relativlstic^{1}$ and $nonrelativistic^{2}$ effective core potentials for gold. ... 
THE LOWLYING ELECTRONIC STATES OF HgCl AND HgBr
Wadt, W. R.; Hay, P. Jeffrey; Kahn, Luis R. ( 1978 )Ab initio configuration interaction calculations are reported on the Lowlying electronic states of HgCl and HgBr. The calculations employ a relativistic effective core $potential^{1}$ on Hg and nonrelativistic effective ... 
THE LOWLYING ELECTRONIC STATES OF HgH
Hay, P. Jeffrey; Wadt, W. R.; Kahn, Luis R.; Bobrowicz, Frank W. ( 1978 )Ab initlo configuration interaction calculations are reported on the lowlying electronic states of HgH using a relativistic effective core $potential^{1}$ on Hg. Spectroscopic constants and excitation energies are obtained ... 
ON THE CORE ENERGY CONTRIBUTION IN VALENCE ELECTRON MOLECULAR STRUCTURE CALCULATIONS
Kahn, Luis R.; Yates, J. H.; Pitzer, Russell M. ( 1976 )The core energy contribution to the total energy in molecular structure calculations involving only valence electrons is analyzed for the general case of overlapping cores. The effect of the correct core energy is shown ... 
THE ORETICAL CALCULATIONS OF THE $H + Br_{2}$ REACTION SURFACE
Baybutt, Paul; Bobrowicz, Frank W.; Kahn, Luis R.; Truhlar, Donald G. ( 1975 )Molecular beam experiments show that the product angular distribution for the reaction $H + Br_{2}$ is significantly different from those of the lighter halogen reactions. Novel pseudopotential techniques have been employed ... 
RELATIVISTIC ABINITIO EFFECTIVE CORE POTENTIALS
Kahn, Luis R.; Hay, P. Jeffrey; Cowan, Robert D. ( 1977 )A method is developed for obtaining abinitio effective core potentials which include dominant relativistic effects. These effective core potentials enable one to eliminate the core electrons from structure calculations ... 
THEORETICAL CALCULATION OF THE LOW LYING EXCITED STATES OF LiF
Kahn, Luis R.; Hay, P. Jeffrey; Kern, C. W.; Shavitt, Isaiah ( 1973 )We have calculated the first four $^{1}\Sigma^{+}$ electronic potential energy curves of lithium fluoride. These states adiabatically correlate with the separatedatoms limits $Li(^{2} S) + F(^{2}P), Li(^{2}P) + F(^{2}P)$, ... 
THE THEORETICAL DETERMINATION OF THE $Li_{2} B^{1}\Pi_{u}$ POTENTIAL ENERGY CURVE
Kahn, Luis R.; Dunning, T. H., Jr.; Goddard, W. A., III; Winter, N. W. ( 1972 )The $Li_{2} B^{1}\Pi_{u}$ potential energy has been calculated with a multiconfiguration SCF (MCSCF) wavefunction. Several different types of wavefunctions and basis sets have been examined and their accuracy determined. ...