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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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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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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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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 the He2 Molecule
The Journal of Chemical Physics, 1970Potential-energy curves for the stable Rydberg states of He2, constructed using RKR procedures, are presented and discussed. The presentation is essentially complete for all states lying below approximately 0.8 eV of N = 0, υ = 0 of X 2Σu+ (He2+), while the relative positions of the molecular and separated-atom term manifolds are probably within 0.03–0.
Ginter, Marshall L., Battino, Rubin
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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 Journal of Chemical Physics, 1971
A valence-bond method is used to determine a set of relations between the potential energies of those states of N2+ from which dissociation to ground state N and ground state N+ takes place. The potential curves of the sextet and the quartet states are calculated at intermediate internuclear separation distances (2–3.5 Å) from these relations and the ...
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A valence-bond method is used to determine a set of relations between the potential energies of those states of N2+ from which dissociation to ground state N and ground state N+ takes place. The potential curves of the sextet and the quartet states are calculated at intermediate internuclear separation distances (2–3.5 Å) from these relations and the ...
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The Potential Energy Curve of Mercury Hydride
The Journal of Chemical Physics, 1952A potential energy curve for the mercury hydride molecule is constructed which takes into account the fact that the molecule can change from a structure bonded by exchange forces below about 2.65A, to a quasi-molecule held together by London dispersion forces at larger distances.
George Glockler, Helene Ven Horst
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