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Potential energy surface coulombic/exchange energies

On the basis of London equation (9.31), Eyring and Polanyi calculated the potential energy surface, which is known as London-Eyring-Polanyi (LEP) surface. In this treatment, the coulombic energy A and exchange energy a for a diatomic molecule have been assumed to be the constant fractions of the... [Pg.223]

The London-Eyring-Polanyi-Sato (LEPS) method is a semi-empirical method.8 It is based on the London equation, but the calculated Coulombic and exchange integrals are replaced by experimental data. That is, some experimental input is used in the construction of the potential energy surface. The LEPS approach can, partly, be justified for H + H2 and other reactions involving three atoms, as long as the basic approximations behind the London equation are reasonable. [Pg.49]

A.K. Dham, W.J. Meath, Exchange-Coulomb potential energy surfaces and related physical properties for Ne-N2. Mol. Phys. 99(12), 991-1004 (2001)... [Pg.79]

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See also in sourсe #XX -- [ Pg.117 ]



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Coulomb energy

Coulomb exchange

Coulomb potential

Coulomb potential energy

Coulombic energy

Coulombic potential

Coulombic potential energy

Energy exchanger

Energy exchanging

Exchange energy

Exchange potential

Surface exchange

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