Chemical Modelling Applications and Theory, Vol. 3 by Alan Hinchliffe; et al

By Alan Hinchliffe; et al

Content material: Vol. 1 -- Vol. 2. A evaluation of the literature released among June 1999 and should 2001 -- Vol. three. A assessment of the literature released among June 2001 and should 2003 -- Vol. four. A overview of contemporary literature released among June 2003 and will 2005

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There cannot in such cases be a single solution strategy. Although the situation here is, in some aspects, analogous to the molecular electronic structure problem, it is not the case that we can develop a general effective field for the problem as is possible for the electronic problem in terms of the LCAO-MO-SCF approach. Of course a solution strategy here may well be appropriate to a whole class of problems. Thus a similar strategy might be usable for all three-nuclei systems expressed in internal coordinates coordinates involving two lengths and an angle and so on.

It is usually possible to express the internal coordinates of a problem as explicit functions of the scalar products of the translationally invariant coordinates. 26). 25) involves great ingenuity and much good-luck and sometimes it is a labour undertaken without success. There are a couple of tricks which are sometimes used in this context. 27) It is also sometimes possible to express the constraint conditions on the zBiin the form fm(z)= 0, m = 1,2,3 and hence as fm(CTt)= gm(t)= 0, m = 1,2,3.

1 in Tennyson’s contribution, Variational Calculations of Rotation- Vibration Spectra, to ref. ) However DVR methods as used in practice are not strictly variational although, in the hands of experts, they usually exhibit only very small departures from variational behaviour. There are two related difficulties for any successful attempt on a problem by variational means: one is the choice of embedding scheme and the associated choice of internal coordinates and the other is the construction of an effective internal coordinate basis.

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