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2022-07-15T21:47:04Z

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{{short description|Method in quantum chemistry}}
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 [[wikt:simultaneously|simultaneously]]. [[Quantum mechanics|Quantum mechanical effects]] in the nuclear dynamics are included, especially the [[vibronic coupling|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 [[ion]]ic 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 chemistry professor [[Todd Martinez]].

==References==
* Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics, M. Ben-Nun, Jason Quenneville, and Todd J. Martínez, ''J. Phys. Chem. A'' '''104''' (2000), #22, pp. 5161–5175. DOI [https://dx.doi.org/10.1021/jp994174i 10.1021/jp994174i].
* Nonadiabatic molecular dynamics: Validation of the multiple spawning method for a multidimensional problem, M. Ben-Nun and Todd J. Martínez, ''Journal of Chemical Physics'' '''108''', #17 (May 1, 1998), pp. 7244–7257. DOI [https://dx.doi.org/10.1063/1.476142 10.1063/1.476142].

{{DEFAULTSORT:Ab Initio Multiple Spawning}}
[[Category:Quantum chemistry]]
[[Category:Theoretical chemistry]]

{{quantum-chemistry-stub}}

Ab initio multiple spawning - Revision history

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