By Michael Baer, Cheuk-Yiu Ng, Ilya Prigogine, Stuart A. Rice
Nonadiabatic Interactions among strength power Surfaces: idea and purposes (B. Lengsfield & D. Yarkony).
Diabatic strength strength Surfaces for Charge-Transfer tactics (V. Sidis).
version capability power Surfaces for Inelastic and Charge-Transfer procedures in Ion-Molecule Collision (F. Gianturco & F. Schneider).
Quantum-Mechanical remedy for Charge-Transfer techniques in Ion-Molecule Collisions (M. Baer).
Semiclassical method of Charge-Transfer strategies 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 features of Ion-Molecule Reactions (J. Troe).
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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Additional resources for Advances in Chemical Physics: State-Selected and State-To-State Ion-Molecule Reaction Dynamics, Part 2, Theory, Volume 82
109) provides a stringent test of the algorithms involved. Another useful diagnostic relation can be obtained by comparing the CMFF and BFF expressions for the kinetic energy operator with Y , restricted to be 1 states. 1 13) and Lwis evaluated with the origin at the center-of-mass of the molecule [0 in Eq. 94)]. As for Eq. 109)the value of Eq. 1 12) as a diagnostic results from its relating a quantity independent of nuclear displacement derivatives to quantities that depend explicitly on such derivatives.
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.
1 14) 34 BYRON H. LENGSFIELD 111 A N D DAVID R. 115) where a = x , y , z . Thus, Eqs. 112) are seen to relate derivatives of Born-Oppenheimer electronic wavefunctions with respect to noninternal nuclear degrees of freedom to matrix elements of electronic operators. In Section 111 we will require the Born-Oppenheimer diagonal correction for a 'Z' state. From Eq. 116) where R is the value of the internuclear distance and and L2"(R) = L,Z"(R) + L;"(R) + LI"(R). 1 18) In Eq. 1 16) derivatives with respect to only two space-fixed coordinates, Rf and R ; , are required.