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 strength Surfaces: concept and purposes (B. Lengsfield & D. Yarkony).

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

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

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

Semiclassical method of Charge-Transfer tactics 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 approaches (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

In evaluating the CSF contribution to ki:(R), nF&J1(R), the fact that two orbitals have been differentiated must be considered. This gives rise to a contribution from the square two-particle transition density matrix in addition to a contribution from the square one-particle transition density matrix. 67 b) where r;i has been defined in Eq. 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).

Agreement with BC for UL'(R)is also obtained in this region. However, for R > r,(X 'C+)the UH(R) reported here remains a monotonically decreasing function of R. Thus our results disagree with those of BC but are in qualitative accord with those of CHSV. The improved agreement between theory and experiment is most likely due to the ability of the present calculations to describe all internuclear separations considered in this study with comparable accuracy. In this regard it is important to emphasize that the present approach uses standard rather than specialized C1 wavefunctions, so that the considerable computational experience available for this type of wavefunction can be employed in designing treatments of polyatomic systems that cannot be readily studied with specialized wavefunctions.

Thus Eq. 62) provides a method for evaluating hii(R) for J # I using only analytic gradient techniques provided a divided difference is used to evaluate the left-hand side of Eq. 62). This approach obviates the need to develop the additional technology required to implement analytic second derivatives methods. We will discuss both finite difference (first derivative) and analytic (second derivative) methods for the evaluation of h$(R) and k p ) . I. 65a) 22 BYRON H. LENGSFIELD 111 AND DAVID R. 65~) The minus sign in eq.

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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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