R., Schroeder, R.: General relation between potential energy and internuclear distance for diatomic and polyatomic molecules. J. Chem. Phys. 23 (6), 1131 (1955).Lippincott, E.R., Steele, D., Caldwell, P.: General relation between potential energy and internuclear ...
For the 1Πu state the computed binding energy De=20 490.0 cm1 and the equilibrium internuclear distance Re=1.0330 are in a satisfactory agreement with the experimental values De=20 488.5 cm1 and Re=1.0327 . In this case a van der Waals potential maximum has been found to occur at R=9.0...
However, for small and large values of the internuclear distance, the theoretical potential‐energy curve very significantly differs from the corresponding RKR curve. The computed wavefunctions are analyzed in terms of some simple functions and it is shown that for 3<R<7 a.u. theBstate is ...
The Internuclear Potential, Electronic Structure, and Chemical Bond of Tellurium SelenideWe would like to thank the Deutscher Akademischer Austauschdienst (PPP D/0246239) as well as the Spanish ministry of education (Acciones Integradas HA-2002-0014) for f doi:10.1002/anie.200501658Angew...
By transforming known potential energy-functions as a function of internuclear distance of the diatomic molecules He2, Ne2, Ar2, Kr2 and Xe2 in their electronic ground states X1∑+g or 0+g into the form V(z), we have calculated directly the vibrational energies of the corresponding bound...
Two choices that would be physically meaningful are those at whichris the radius of the earthReand at whichris an infinite distance from the earth. The usual choice is that for whichr→ ∞, where we define the gravitational potential energy to be zero. At any distancer>Refrom the center ...
The dependence of the spin–orbit-coupling constant of the six low-lying electronic states of Ar2+ and Kr2+ on the internuclear distance R has been calculated ab initio. The spin–orbit-coupling constant varies by about 10% over the range of internuclear distances relevant for the interpretat...
Symmetry‐adapted perturbation theory has been applied to compute the HeHF intermolecular potential energy surface for three internuclear distances i... R Moszynski,PES Wormer,B Jeziorski,... - 《Journal of Chemical Physics》 被引量: 0发表: 2020年 Basis sets for the evaluation of van der Waa...
The Molecular Electrostatic Potential (MEP) is defined as the interaction energy between the charge distribution of a molecule and a unit positive charge. From: Theoretical and Computational Chemistry, 1996 About this pageSet alert Also in subject areas: ...
The overall potential energy for the interaction of nonbonding particles has been mathematically approximated by the Lennard–Jones potential. It is given as [1.4.10]U(r)=4ε[(σr)12−(σr)6]=ε[(rmr)12−2(rmr)6] where U(r) is the potential energy of the interaction, ε i...