Results 251 to 260 of about 15,010,208 (306)
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Potential energy curves for ScH
Journal of Physics B: Atomic and Molecular Physics, 1975Using the generalized valence bond model (GVB), potential energy curves for the 1,3 Sigma , 1,3 Pi , 1,3 Delta states of ScH are presented. All states are bonding with at most a weak barrier and the 3 Delta is the lowest energy state. The bonding is primarily to the 4s2 state of Sc. These results are contrasted to like studies of H on Fe, Ni, Mn and Cu.
A B Kunz, M P Guse, R J Blint
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The potential energy curves of BH+
Chemical Physics Letters, 1981Abstract Potential energy curves for low-lying states of BH + dissociating to B + ( 1 S) + H, B + ( 3 P) + H and B( 2 P) + H + have been determined by ab initio calculations. Agreement between experimental and calculated values of the spectroscopic constants for the X 2 Σ + and A 2 Π states supports the theoretical predictions concerning the bound ...
Martyn F. Guest, David M. Hirst
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Potential energy curves and dissociation energy of the NO+ molecule
Physica B+C, 1978Abstract The experimental potential energy curves for different electronic state of the PO molecule have been constructed using the method of Lakshman and Rao as well as the Rydberg-Klein-Rees method as modified by Vanderslice et al. The dissociation energy for the ground state of the PO molecule has been established at 6.073 eV by the curve fitting ...
T.V. Ramakrishna Rao +1 more
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Potential energy curves and dissociation energy of SiCl
Journal of Quantitative Spectroscopy and Radiative Transfer, 1981Abstract The true potential energy curves have been constructed for the ground and excited electronic states of SiCl by the method of Lakshman and Rao. The dissociation energy of the ground state has been estimated by fitting the Hulburt-Hirschfelder function to the true potential energy curves. The dissociation energy thus obtained is 33,500 cm -1 (
M. Venkataramanaiah, S.V.J. Lakshman
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Spectroscopic properties and potential energy curves of GaH
Journal of Molecular Spectroscopy, 1989Abstract Fifteen electronic states of GaCl are investigated using relativistic ab initio complete active space MCSCF (CASSCF) followed by large-scale multi-reference configuration interaction calculations which included up to 1000000 configurations.
Gyoung-bum Kim, K. Balasubramanian
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Reduced potential-energy curves for diatomic molecules
Physical Review A, 1989A simple prescription for scaling diatomic potentials so that they have a common dissociation limit and fixed curvature near the minimum is used to examine 35 diatomic potentials which are known over relatively large fractions of their well depths. These global comparisons reveal greater similarity, particularly among chemically related molecules, than
, Tellinghuisen +4 more
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Accurate potential energy curves for HeH+ isotopologues
The Journal of Chemical Physics, 2012New accurate ground-state potential energy curves (PEC) for the 4HeH+, 4HeD+, 3HeH+, and 3HeD+ isotopologues are calculated with 600 explicitly correlated Gaussian (ECG) functions with shifted centers in the range between R = 0.35 a0 and 145 a0. The calculations include the adiabatic corrections (AC).
Wei-Cheng, Tung +2 more
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Spectroscopic constants and potential energy curves of AsF
Chemical Physics Letters, 1995Spectroscopic constants of low-lying bound electronic states and potential energy curves of 19 electronic states of PF arising from the valence dissociation limits are computed using the complete active space self-consistent field (CASSCF) followed by first- and second-order configuration interaction (FOCI, SOCI) methods, which included up to 0.9 ...
Lida Latifzadeh, K. Balasubramanian
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Spectroscopic Constants and Potential Energy Curves for GeF
Journal of Molecular Spectroscopy, 1993Abstract Spectroscopic constants and potential energy curves of several low-lying electronic states of the GeBr radical are computed using the complete active space multiconfiguration self-consistent filed (CASSCF) followed by first- and second-order configuration interaction (FOCI, SOCI) methods which included up to a million configurations.
BALASUBRAMANIAN,K, LIAO,DW
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Potential energy curves of H2-
Journal of Physics B: Atomic and Molecular Physics, 1968General requirements of analyticity and unitarity are shown to give restrictions on the possible behaviour of the complex potential energy curves of H2-. It is argued that these restrictions may be of importance in processes such as dissociative attachment.
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