Get Advances in Chemical Physics: Intermolecular Forces, Volume PDF

ISBN-10: 0470143584

ISBN-13: 9780470143582

ISBN-10: 0470400676

ISBN-13: 9780470400678

The Advances in Chemical Physics sequence offers the chemical physics and actual chemistry fields with a discussion board for severe, authoritative reviews of advances in each zone of the self-discipline. jam-packed with state of the art learn stated in a cohesive demeanour no longer stumbled on somewhere else within the literature, every one quantity of the Advances in Chemical Physics sequence serves because the excellent complement to any complex graduate classification dedicated to the learn of chemical physics.

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Extra resources for Advances in Chemical Physics: Intermolecular Forces, Volume 12

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0 E'(v:) E'(V:) E'(Vt. 51The " diagonal " corrections for electronic-nuclear coupling are quite different from those for the ground-state calculation. 1 cm-' which is larger by an order of magnitude than the corresponding correction for the ground state and has the opposite sign. For this excited state of H,, the agreement of the Born-Oppenheimer results for the dissociation energy with experiment is not nearly as good as for the ground state; the adiabatic approximation gives an excellent result.

The Hamiltonian is written in the form H e = Ho + V and Y and E are expressed in the perturbation series, Eqs. (34) and (35). Then substitute these equations into Eq. (88) and use Eqs. (36)-(37) to simplify the result. Grouping terms according to their order in the perturbation V, one obtains a family of generalized HellmannFeynman-type relations; Thus we see that: I . ’35 54 J. 0. HIRSCHFELDER AND W. J . MEATH 2. '33 However, if aV/ay is proportional to V , then Eq. (89) can be further simplified with the use of the hierarchy of perturbation '~~ equations of different orders and, in this special case, Y a r i ~ showed that the wave function through the nth order suffices to calculate dE/ay through the (2n I)st order.

Diagonal Deviations from the Separation of Electronic and Nuclear Coordinates2 (see Sec. 11). 40108 a. 60 co E'F:) E'(V,. 0 (ref. 7 (ref. 2 (ref. 29b). fully minimized and hence the close agreement between the nonadiabatic and experimental dissociation energies may be fortuitous. These calculations show that the Born-Oppenheimer approximation is excellent and the deviations from it are small even for H, (at least for the ground state, see subsection 2 below). For molecules with nuclei of greater mass, the Born-Oppenheimer approximation should be even more accurate.

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