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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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Calculated Potential Energy Curves of OH
Canadian Journal of Physics, 1973A configuration-interaction calculation of the electronic energies of the OH radical has been performed, using from 34 to 46 configurations for the doublet states; and from 11 to 25 configurations for the quartet states. The results are presented for the six lowest states of 2Σ+, 2Σ−, 2Π, 2Δ; 4Σ+, 4Σ−, 4Π, and 4Δ symmetries. The calculations have been
Ian Easson, M. H. L. Pryce
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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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Ground State Potential Energy Curve and Dissociation Energy of MgH
The Journal of Physical Chemistry A, 2007New high-resolution visible emission spectra of the MgH molecule have been recorded with high signal-to-noise ratios using a Fourier transform spectrometer. Many bands of the A 2Pi-->X 2Sigma+ and B' 2Sigma+-->X 2Sigma+ electronic transitions of 24MgH were analyzed; the new data span the v' = 0-3 levels of the A 2Pi and B'2Sigma+ excited states and the
Alireza, Shayesteh +3 more
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Potential Energy Curves for Lithium Hydride
The Journal of Chemical Physics, 1960Potential energy curves for the X 1Σ+, A 1Σ+, and B 1π states of LiH have been calculated by the Rydberg-Klein-Rees method. The results are in agreement with curves previously obtained by Crawford and Jorgensen and by Rosenbaum using different methods.
Robert J. Fallon +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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Potential energy curves for diatomic molecules
Acta Physica Academiae Scientiarum Hungaricae, 1970The purpose of this paper is to give a simple expression for the potential-energy function for diatomic molecules for which one can solve exactly the Schrodinger equation for both discrete and continuous energy parameters,E. The analytical expression for this potential curve is illustrated numerically. The possible appearance of the hump and the double-
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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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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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Global expression for representing diatomic potential-energy curves
Physical Review A, 1991A three-parameter expression that gives an accurate fit to diatomic potential curves over the entire range of separation for charge transfers between 0 and 1. It is based on a generalization of the universal binding-energy relation of Smith et al. (1989) with a modification that describes the crossover from a partially ionic state to the neutral state ...
, Ferrante, , Schlosser, , Smith
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