# Ab initio quantum chemical calculation of electron transfer matrix elements for large molecules

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We report fixed-node diffusion Monte Carlo (FN-DMC) calculations of the singlet nâ†’Ï€* (CO) vertical transition of acrolein. The impact of the fixed-node approximation on the excitation energy is investigated. To do that, trial wave functions corresponding to various nodal patterns are...

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The suitability of a simple antisymmetrized product of localized geminals (APLG) wave function for the description of ground-state correlation effects for extended systems is studied on the example of cyclic polyenes (annulenes) with 4Î½+2 carbon atoms (Î½=1,2, ...) within the...

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The charge-exchange contribution to photoneutron emission is calculated in a relativistic model. The emission is regarded as a two-step process consisting of a direct electromagnetic knockout of a proton followed by a (p,n) charge-exchange reaction. The latter step is effected by the isovector...

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A transform method for treating semi-infinite solids in the tight-binding (TB) approximation is introduced. The difference equations for the TB orbital coefficients are converted, thereby, to convenient algebraic equations. For this purpose, a Dirac delta function normalization for the wave...

- Theoretical studies of electron transfer in metal dimers: XY+â†’X+Y, where X, Y=Be, Mg, Ca, Zn, Cd. Cave, Robert J.; Baxter, David V.; Goddard, William A.; Baldeschwieler, John D. // Journal of Chemical Physics;7/15/1987, Vol. 87 Issue 2, p926
The electronic matrix element responsible for electron exchange in a series of metal dimers was calculated using ab initio wave functions. The distance dependence is approximately exponential for a large range of internuclear separations. A localized description, where the two nonorthogonal...

- Tunneling currents in long-distance electron transfer reactions. III. Many-electron formulation. Stuchebrukhov, Alexei A. // Journal of Chemical Physics;5/22/1998, Vol. 108 Issue 20, p8499
Part III. Examines the many-electron formulation of tunneling currents in long-distance electron transfer reactions. Use of tunneling currents to calculate the tunneling matrix elements; Evaluation of current operator between one- and multi-determinant wave functions; Interaction of the...