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

Nonadiabatic Interactions among strength power Surfaces: conception and functions (B. Lengsfield & D. Yarkony).

Diabatic capability power Surfaces for Charge-Transfer tactics (V. Sidis).

version capability power Surfaces for Inelastic and Charge-Transfer techniques 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 approaches 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 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

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Is the transition Lagrangian [Eq. 33b)l constructed with transition density matrices and first derivative integrals [Eqs. 30)]. The fourth term in Eq. 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.

1 18) In Eq. 1 16) derivatives with respect to only two space-fixed coordinates, Rf and R ; , are required. Each derivative preserves the original molecular symmetry axis. This should be compared with the direct evaluation of Eq. 4). There derivatives with respect to six nuclear coordinates are required of which four (two unique) break the original molecular symmetry axis. Thus, if Eq. 4) is used directly a lower point group (C& involving a larger, more costly, CSF space is required to characterize the CI wavefunction.

22). a. Eoaluation of “h‘’(R). From Eq. 81a) the evaluation of the ‘lhJ’(R) formally involves the solution to the second-order coupled-perturbed CI equations, which are obtained from a2 dRadR, [HC’(R) - E’(R)C’(R)] = 0. 82) However, just as Clf”(R) [Eqs. 19)] can be obtained without solving the first-order CP-CI equations, ‘‘hJ’(R) can be obtained without solving the second-order CP-CI equations, Eq. 82). Multiplying the 28 BYRON H. LENGSFIELD 111 AND DAVID R . R,dR, ~ -(C'(R)' CJ(R)t'H aC'(R)) dR, dR, + (CI(R)t !

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