A New Method of Determining the Relaxation Time and the Dipole Moment of Polar Substances; Its Application to Fatty Acids

Potapenko, G.; Wheeler, Donald D.

doi:10.1103/revmodphys.20.143

Cited by 9 publications

(1 citation statement)

References 16 publications

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“…The overlap can be calculated directly only when the exact function is known, and only a lower bound is given by the error in the energy.l Let a normalized approximate wavefunction rJ> be expanded in a complete orthonormal set of functions {1/t;} of which the exact solution to the given problem corresponds to the ground state, rJ>= 2:ai1/tJ(~:: 1 ai 12)1. j But the overlap of rJ> with 1/to is (9= !1/to*rJ>dr=ao/(L;.1 aj 12)l. 3 (2) The variational parameters, while not physical observables, are often given quasiphysical significance when they are used to describe the true wavefunction and the process of chemical binding.…”

Section: A Introductionmentioning

confidence: 99%

Relation of Variational Functions to Exact Function for H2+

Goodisman

1964

The Journal of Chemical Physics

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Approximate wavefunctions for H2+ of the James and LCAO types are discussed in terms of their ability to serve as useful representations of the exact function. For a wavefunction to be suitable for this, we require that, in addition to giving a good energy, (a) it have a large overlap with the exact wavefunction, and (b) values obtained by variation for parameters in the approximation functions be the values required to maximize the overlap. With three-parameter functions, the overlap is essentially complete. The accuracy to which values of parameters can be predicted is only approximate, which may lead to difficulty when these are to be used to help understand the process of molecular binding.

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Section: A Introductionmentioning

confidence: 99%