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

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 capability strength Surfaces: conception and functions (B. Lengsfield & D. Yarkony).

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

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

Quantum-Mechanical therapy for Charge-Transfer tactics in Ion-Molecule Collisions (M. Baer).

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

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

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

Statistical features 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

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.

122) with AE,,(R) # 0 corresponding to an avoided surface crossing and AE,,(R) = 0 corresponding to an actual surface crossing. The condition AE,,(R) = 0 has also been discussed by Koga and Morokuma"' in relation to the minimum energy crossing problem. Here, gy(R) 3 Ei(R) - E:(R) and the energy gradient E;C(R) is defined by Ei(R) = dE'(R)/dR,. Thus, gL'(R) is seen to represent the difference between the slopes of the potential energy surfaces. It can therefore be determined from two independent evaluations of the energy gradient.

The expected accuracy of the treatment employed will be carefully documented and the accuracy of key "asymptotic" quantities established by comparison with experimental data. The calculations reported in this work were carried out on dedicated minicomputer systems (Perkin-Elmer 3230 and Alliant FX/40 systems) and therefore should be considered to be at a level routinely available using the present techniques. The electronic quenching problem to be considered He + H2(B'Zu+)+HeH2(2'A')-+He + H2(X 'X;) has been motivated by recent experimental116and theoretical 19-121 We will be concerned with the possibility of observing the metastable excited state of the HeH, moiety, which previous theoretical results have suggested to be stable'22 as well as with the mechanism of the overall quenching reaction.

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