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In the present study, the corrections arising from core electron correlations and relativity effects, viz., spin-orbit coupling and scalar relativity, are determined and added to the potential energy curve.
Potential Energy Curves (1-D Potential Energy Surfaces) The PES is the energy of a molecule as a function of the positions of its nuclei \(r\). This energy of a system of two atoms depends on the distance between them. At large distances the energy is zero, meaning “no interaction”.
The length and energy of a bond are influenced by both the bond order and the size of the atoms in the bond. In general, the higher the bond order and the smaller the atoms, the shorter and stronger the bond.
Conventionally, potential-energy curves are fit by the simple Morse functions, (ln2) although it has long been realized that this function often gives a poor fit at internuclear distances somewhat greater than the equilibrium distance.
19 lut 2010 · The recently introduced method of correlation energy extrapolation by intrinsic scaling is used to calculate the nonrelativistic electron correlations in the valence shell of the O 2 molecule at 24 internuclear distances along the ground state Σ 3 g − potential energy curve from 0.9 to 6 Å, the equilibrium distance being 1.207 52 Å. Using ...
24 kwi 2014 · The corrections arising from core electron correlations and relativity effects, viz., spin-orbit coupling and scalar relativity, are determined and added to the potential energy curve and the vibrational and rotational energy levels are calculated by means of the discrete variable representation.
19 lut 2010 · In the first paper of this series, a very accurate ab initio potential energy curve of the Σ 3 g − ground state of O 2 has been determined in the approximation that all valence shell electron correlations were calculated at the complete basis set limit.
