Download e-book for iPad: Advances in Chemical Physics: State-Selected and by Michael Baer, Cheuk-Yiu Ng, Ilya Prigogine, Stuart A. Rice

By Michael Baer, Cheuk-Yiu Ng, Ilya Prigogine, Stuart A. Rice

ISBN-10: 0470141409

ISBN-13: 9780470141403

ISBN-10: 0471532630

ISBN-13: 9780471532637

Nonadiabatic Interactions among power power Surfaces: idea and purposes (B. Lengsfield & D. Yarkony).

Diabatic power strength Surfaces for Charge-Transfer procedures (V. Sidis).

version capability strength Surfaces for Inelastic and Charge-Transfer tactics in Ion-Molecule Collision (F. Gianturco & F. Schneider).

Quantum-Mechanical remedy for Charge-Transfer methods in Ion-Molecule Collisions (M. Baer).

Semiclassical method of Charge-Transfer techniques in Ion-Molecule Collisions (H. Nakamura).

The Semiclassical Time-Dependent method of Charge-Transfer tactics (E. Gislason, et al.).

The Classical Trajectory-Surface-Hopping method of Charge-Transfer strategies (S. Chapman).

Statistical points of Ion-Molecule Reactions (J. Troe).

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Additional info for Advances in Chemical Physics: State-Selected and State-To-State Ion-Molecule Reaction Dynamics, Part 2, Theory, Volume 82

Example text

93 Finally, note that for diatomic systems for which there is only one internal degree of freedom Eq. 130) becomes trivial. 111. APPLICATIONS In this section applications of the techniques introduced in Section I1 to problems of a chemical nature are presented. Recently, several groups have used techniques based on divided difference procedure^^'-^^ to evaluate nonadiabatic interactions for MCSCF and limited CI wavefunctions and used these methods to study nonadiabatic effects in regions of allowed (conical intersections) and avoided crossings.

68~) and where use has been made of the antisymmetry of d:j. The quantity f:;l will also arise in the expression for h$(R). The fact that is a product of In this one-electron integrals greatly facilitates the evaluation of "'k"(R). case all the d:j needed to construct f$, can be held in memory so that the square two-particle density matrix need not be stored, rather the contributions to Eq. 66a) are evaluated directly. 69) is different from that of the two electron integrals gijkl h. Evaluation of "kJf(R) and Cs'-C'kJ'(R): The Coupled Perturbed-Cl Equations.

I t is interesting to note that the seam of actual surface crossings lies within the general vicinity of the global minimum on the 2'A' potential energy surface. 99 kcal/mol, with respect to the He-H,(B 'X:) asymptote. "* The charge distribution of this wavefunction was also analyzed in terms of the molecular dipole moment by Perry and Yarkony. Again this analysis shows that the wavefunction for the 2'A' state at this geometry has a large dipole moment consistent with the (HeH)* H structure. The degeneracy of the I , 2'A' potential energy surfaces makes it clear that nonadiabatic effects will be significant in the vicinity of the seam described previously.

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Advances in Chemical Physics: State-Selected and State-To-State Ion-Molecule Reaction Dynamics, Part 2, Theory, Volume 82 by Michael Baer, Cheuk-Yiu Ng, Ilya Prigogine, Stuart A. Rice


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