Electronic states direct molecular dynamics

II electronic states, 634-640 theoretical background, 625-626 triatomic molecules, 611-615 pragmatic models, 620-621 Ab initio multiple spawning (AIMS) conical intersection location, 491-492 direct molecular dynamics, 411-414 theoretical background, 360-361 Adiabatic approximation geometric phase theory ... 

Asymptotic analysis, electronic states, triatomic quantum reaction dynamics, 317—318 Azulene molecule, direct molecular dynamics, complete active space self-consistent field (CASSCF) technique, 408-410... 

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 ... 

Wigner rotation/adiabatic-to-diabatic transformation matrices, 92 Electronic structure theory, electron nuclear dynamics (END) structure and properties, 326-327 theoretical background, 324-325 time-dependent variational principle (TDVP), general nuclear dynamics, 334-337 Electronic wave function, permutational symmetry, 680-682 Electron nuclear dynamics (END) degenerate states chemistry, xii-xiii direct molecular dynamics, structure and properties, 327 molecular systems, 337-351 final-state analysis, 342-349 intramolecular electron transfer,... 

Intraanchor reactions, conical intersection, two-state systems, 437-438 Intramolecular electron transfer, electron nuclear dynamics (END), 349-351 Intrinsic reaction coordinate (IRC), direct molecular dynamics, theoretical background, 358-361... 

Nuclear motion Schrodinger equation direct molecular dynamics, 363-373 vibronic coupling, adiabatic effects, 382-384 electronic states ... 

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