Determinantal wave function, electron nuclear

Density functional theory, direct molecular dynamics, complete active space self-consistent field (CASSCF) technique, non-adiabatic systems, 404-411 Density operator, direct molecular dynamics, adiabatic systems, 375-377 Derivative couplings conical intersections, 569-570 direct molecular dynamics, vibronic coupling, conical intersections, 386-389 Determinantal wave function, electron nuclear dynamics (END), molecular systems, final-state analysis, 342-349 Diabatic representation ... 

ABBA molecules, 631-633 HCCS radical, 633-640 perturbative handling, 641-646 theoretical principles, 625-633 Hamiltonian equation, 626-628 vibronic problem, 628-631 Thouless determinantal wave function, electron nuclear dynamics (END) ... 

Vc, an exchange-correlation term, Exc(p), and an external potential, [V , which arises primarily from nuclear-electron attraction but could include extramolecular perturbations, such as electric and magnetic fields. If the electronic wave function were expressed as a determinantal wave function, as in HF theory, then a set of equations functionally equivalent to the HF equations (A.40) emerges [324]. Thus... 

Under spin delocalisation a situation is assumed when, in a magnetic system, an extra electron cannot be attributed to a single centre it behaves as an itinerant. A prototype of this situation is represented by the homo-nuclear d2-dl mixed-valence system (Fig. 10.15). Let the d -high-spin. Then the extra electron can be added to either centre A or B and consequently the (determinantal) wave function of the dimer is degenerate... 

Electron Nuclear Dynamics (48) departs from a variational form where the state vector is both explicitly and implicitly time-dependent. A coherent state formulation for electron and nuclear motion is given and the relevant parameters are determined as functions of time from the Euler equations that define the stationary point of the functional. Yngve and his group have currently implemented the method for a determinantal electronic wave function and products of wave packets for the nuclei in the limit of zero width, a "classical" limit. Results are coming forth protons on methane (49), diatoms in laser fields (50), protons on water (51), and charge transfer (52) between oxygen and protons. 

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