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

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

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

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

version strength power Surfaces for Inelastic and Charge-Transfer techniques 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 procedures 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 techniques (S. Chapman).

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

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Read or Download Advances in Chemical Physics: State-Selected and State-To-State Ion-Molecule Reaction Dynamics, Part 2, Theory, Volume 82 PDF

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

Sample text

From the second derivative CP-SAMCSCF equations parallels the deternhation of AFj from the first derivative CP-SAMCSCF equations. The details of the treatment of the second-order CP-SAMCSCF equations can be found in Appendix E and Ref. 38. Note, however, that as in the evaluation of f”(R) the Z-vector method can be used to avoid solving the second order CP-SAMCSCF equations for A;;. 3. A - d y t i c Evaluation of h$(R) Given the formal expression for d;;, it is possible to complete the description of the analytic evaluation of h;i(R) using only previously introduced concepts.

001Ooo 0. 26784 0. 812. 326 8926. 00097 "bR. in degrees. u. 393, 90). 'AE = E(2'A') - E( 1' A ' ) in kcal/mol. 777 54 BYRON H. LENGSFIELD I11 ANI) DAVID R . YARKONY has been done by Levy and coworkers’ ” using polarized atomic orbitals, or (3) are based on block diagonalization t e c h n i q ~ e s . ’ ~ ~ ” ~ ’ The recently introduced gradient driven techniques for locating actual6’ and/or avoided48 crossings discussed in this chapter should have a significant impact on the field. By enabling efficient determination of regions of significant electronic nonadiabaticity for systems in which molecular point group system is not a determining factor, these techniques have the potential to extend considerably the range of tractable systems.

The UH(R)deduced by CHSV remains essentially a monotonically decreasing function of R, while that of BC begins to increase sharply (see Fig. I). In order to address this discrepancy, evaluation of the adiabatic correction was undertaken4' using the present techniques and a multireference CI wavefunction designed to provide a reliable representation of the wavefunctions over the entire range of internuclear distances required in this study. The wavefunctions used in these calculations were second-order CI (SOCI) wavefunctions relative to an active space, which consists of all CSF's resulting from the distribution of four electrons among the (I-4)o orbitals.

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