By Michael Baer, Cheuk-Yiu Ng, Ilya Prigogine, Stuart A. Rice
Nonadiabatic Interactions among strength strength Surfaces: idea and functions (B. Lengsfield & D. Yarkony).
Diabatic strength strength Surfaces for Charge-Transfer methods (V. Sidis).
version capability power Surfaces for Inelastic and Charge-Transfer approaches in Ion-Molecule Collision (F. Gianturco & F. Schneider).
Quantum-Mechanical therapy for Charge-Transfer approaches 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 procedures (S. Chapman).
Statistical facets of Ion-Molecule Reactions (J. Troe).
Read Online 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 info for Advances in Chemical Physics: State-Selected and State-To-State Ion-Molecule Reaction Dynamics, Part 2, Theory, Volume 82
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$(R). The fact that is a product of In this one-electron integrals greatly facilitates the evaluation of "'k"(R). case all the d:j needed to construct f$, can be held in memory so that the square two-particle density matrix need not be stored, rather the contributions to Eq. 66a) are evaluated directly. 69) is different from that of the two electron integrals gijkl h. Evaluation of "kJf(R) and Cs'-C'kJ'(R): The Coupled Perturbed-Cl Equations.
Furthermore, since our expressions for the nonadiabatic coupling matrix elements are exact, that is, are limited only by the accuracy of the MCSCF/CI Born-Oppenheimer wavefunctions themselves, it is possible to use the present techniques to treat some of the more subtle aspects of the breakdown of the Born-Oppenheimer approximation including the adiabatic correction to a Born-Oppenheimer potential energy surface. This aspect of molecular electronic structure has previously been largely (see, however, Refs.
ENC;SFIELD 111 A N D D A V I D R. YARKONY 46 to the center of mass of H,. Nuclear configurations will be specified by the ordered triple R = (R,r,y) with R,r in atomic units and y in degrees. The wavefunctions are SOCI wavefunctions relative to a four-electron-fourorbital reference space. The molecular orbitals are expanded in terms of the extended contracted gaussian basis of Romelt et al. (Ref. 02. Using this basis the SOCI space contains 11,410 CSFs. To consider the expected reliability of this level of treatment, it is useful to compare the predicted spectroscopic properties at the He H, asymptote with the available experimental data.
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