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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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Potential Energy Curves for C2
The Journal of Chemical Physics, 1962Potential energy curves for the a 1Σg+, X 3IIu, 3Σg—, b 1IIu, A 3IIg, c 1IIg, B 3IIg, d 1Σu+, and e 1Σg+ states of C2 have been calculated by the Rydberg—Klein—Rees method. These curves have been compared with some of the recent quantum calculations of Clementi and Pitzer on this same system.
Shirley M. Read, Joseph T. Vanderslice
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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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Potential Energy Curves for OH
The Journal of Chemical Physics, 1961Potential energy curves for four of the bound states of OH have been calculated by the Rydberg-Klein-Rees method. Various mechanisms to explain the anomalously high population of the v′=2 and 3 levels of the A 2Σ+ state are discussed.
Robert J. Fallon +2 more
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Potential energy curves and bond dissociation energy of YI
Journal of Molecular Structure: THEOCHEM, 1982Abstract The bond dissociation energy of YI has been estimated by both a potential curve-fitting method and a method based on the nearly linear relationship between bond dissociation energy and electronegativity difference in a series A-X, where X is a halide atom.
R.R. Reddy, T.V.R. Rao
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Spectroscopic constants and potential energy curves of GeH+
Journal of Molecular Spectroscopy, 1990Abstract Complete active space multiconfiguration self-consistent field (CAS-MCSFC) followed by full second-roder CI (SOCI) and relativistic configuration interaction (RCI) including spin-orbit coupling calculations are carried out on 14 λ-s and 10 ω-ω states of HfH. The spectroscopic constants (re, Te, ωe, μe, De) of these states are computed.
K Balasubramanian, Kalyan K Das
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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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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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The potential energy curves of ArC+
The Journal of Chemical Physics, 1979Potential energy curves for different states of the molecule ArC+ have been determined by experimental and theoretical methods. Elastic scattering cross sections obtained from the scattering of C+(2P) and C+(4P) on Ar were used to determine the bound ground state X 2Π with the use of an inversion method, and to discuss qualitatively higher excited ...
I. H. Hillier +4 more
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Potential energy curve of N2 revisited
Collection of Czechoslovak Chemical Communications, 2011Recently generated ground state potential energy curves (PECs) for the nitrogen molecule, as obtained with the reduced multireference (RMR) coupled-cluster (CC) method with singles and doubles (RMR-CCSD), and its version corrected for the secondary triples RMR-CCSD(T), using cc-pVXZ basis sets with X = D, T, and Q, as well as the extrapolated complete ...
Vladimír Špirko +2 more
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