| Revision as of 21:47, 11 October 2006 editV8rik (talk | contribs)Autopatrolled, Extended confirmed users, Pending changes reviewers, Rollbackers16,348 editsm not in chemistry cat. better have it deleted: too technical← Previous edit | Revision as of 21:04, 5 November 2006 edit undoMarcGarver (talk | contribs)Autopatrolled, Extended confirmed users, New page reviewers, Pending changes reviewers, Rollbackers38,355 editsm Minor wikificationNext edit → | ||
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| The '''ab initio multiple spawning''' |
The '''ab initio multiple spawning''', or '''AIMS''' method is a time-dependent formulation of ]. | ||
| In AIMS, nuclear dynamics and electronic structure problems are solved simultaneously. Quantum mechanical effects in the nuclear dynamics are included, especially the ] which are crucial in modeling dynamics on multiple electronic states. | |||
| The AIMS method makes it possible to describe ] from first principles molecular dynamics, with no empirical parameters. The method has been applied to two molecules of interest in organic photochemistry-] and ]. | |||
| The photodynamics of ethylene involves both ] and ] electronic excited states and the return to the ground state proceeds through a pyramidalized geometry. For the photoinduced ring opening of cyclobutene, is it shown that the disrotatory motion predicted by the ] is established within the first 50 fs after optical excitation. | |||
| The method was developed by ]. | The method was developed by ]. | ||
Revision as of 21:04, 5 November 2006
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The ab initio multiple spawning, or AIMS method is a time-dependent formulation of quantum chemistry.
In AIMS, nuclear dynamics and electronic structure problems are solved simultaneously. Quantum mechanical effects in the nuclear dynamics are included, especially the nonadiabatic effects which are crucial in modeling dynamics on multiple electronic states.
The AIMS method makes it possible to describe photochemistry from first principles molecular dynamics, with no empirical parameters. The method has been applied to two molecules of interest in organic photochemistry-ethylene and cyclobutene.
The photodynamics of ethylene involves both covalent and ionic electronic excited states and the return to the ground state proceeds through a pyramidalized geometry. For the photoinduced ring opening of cyclobutene, is it shown that the disrotatory motion predicted by the Woodward-Hoffmann rules is established within the first 50 fs after optical excitation.
The method was developed by Todd Martinez.
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