| Revision as of 15:48, 13 September 2006 editAlvestrand (talk | contribs)Extended confirmed users27,076 edits link developer - don't have a year to add....← Previous edit | Revision as of 13:27, 1 October 2006 edit undoRmky87 (talk | contribs)Extended confirmed users16,215 editsmNo edit summaryNext edit → | ||
| Line 4: | Line 4: | ||
| {{linkless-date|September 2006}} | {{linkless-date|September 2006}} | ||
| The ab initio multiple spawning (AIMS) method is a time-dependent formulation of ], whereby the 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 '''ab initio multiple spawning''' (AIMS) method is a time-dependent formulation of ], whereby the 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 13:27, 1 October 2006
 | This article does not cite any sources. Please help improve this article by adding citations to reliable sources. Unsourced material may be challenged and removed. Find sources: "Ab initio multiple spawning" – news · newspapers · books · scholar · JSTOR (Learn how and when to remove this message) |
Template:Wikify-date Template:Linkless-date
The ab initio multiple spawning (AIMS) method is a time-dependent formulation of quantum chemistry, whereby the 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.
 | This chemistry-related article is a stub. You can help Misplaced Pages by expanding it. |