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 capability power Surfaces: concept and functions (B. Lengsfield & D. Yarkony).

Diabatic capability strength Surfaces for Charge-Transfer approaches (V. Sidis).

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

Quantum-Mechanical remedy for Charge-Transfer approaches 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 approaches (E. Gislason, et al.).

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

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

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

Sample text

44). These new antisymmetric contributions to Ua(R) are obtained by differentiating the equations used to uniquely define these orbital spaces. The approach for the determination of these antisymmetric contributions is similar whether one diagonalizes a Fock operator (for the core and virtual orbitals) or a density matrix (as in the case of the active orbital rotation) to uniquely define the orbitals in some subspace. The contributions to U"(R) from a core/virtual orbital space rotation is given in Appendix B, while the contribution from an active space orbital rotation is presented in Appendix D.

88a) g;;y = 1 (U;,ufli + U:iU:j)g,nkr + .... "' is a Lagrangian constructed from h and g integrals and U" transformed density matrices, for example, yJf*"'= UayJf. This type of transformed transition density matrix is given explicitly in Appendix A. h. The expression for nF-clhJf(R) is analogous to that found for CsF-C1kJf(R) [Eq. 65c)l. 90) are quite similar with the principal difference being that in the contribution to'-FS' hJ 1 (R), Eq. 90). only the first-order CP-CI solutions associated with state I are used to construct the one-particle transition density matrix and both contributions have the same phase.

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. Other groups have used approximate diabatization procedures479'l o - ' l 2 to consider electronically nonadiabatic effects.

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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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