robert_wyatt

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robert_wyatt [2018/02/20 16:57] weinbub [Wigner-specific research] |
robert_wyatt [2020/03/07 11:56] weinbub |
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**Intramolecular dynamics** | **Intramolecular dynamics** | ||

In the area of intramolecular dynamics, we have developed a powerful algorithm for computing time-dependent transition probabilities. Instead of attempting to diagonalize very large matrices, we extract the useful information using a matrix recursion algorithm. The resulting algorithm, termed the RRGM, has permitted the largest calculations yet performed on high energy spectra and molecular energy flow. Particular emphasis has been placed upon analysis of the energy transfer pathways in the laser excited benzene molecule. In addition to these large recursive calculations, we have recently developed new codes to study the high energy vibrational dynamics in acetylene, which can isomerize to the short-lived intermediate vinylidede. When completed, these calculations will be very useful in the interpretation of experimental data obtained with the stimulated emission pumping technique. Other calculations related to the origin of mode selective dissociation in small molecules are planned. | In the area of intramolecular dynamics, we have developed a powerful algorithm for computing time-dependent transition probabilities. Instead of attempting to diagonalize very large matrices, we extract the useful information using a matrix recursion algorithm. The resulting algorithm, termed the RRGM, has permitted the largest calculations yet performed on high energy spectra and molecular energy flow. Particular emphasis has been placed upon analysis of the energy transfer pathways in the laser excited benzene molecule. In addition to these large recursive calculations, we have recently developed new codes to study the high energy vibrational dynamics in acetylene, which can isomerize to the short-lived intermediate vinylidede. When completed, these calculations will be very useful in the interpretation of experimental data obtained with the stimulated emission pumping technique. Other calculations related to the origin of mode selective dissociation in small molecules are planned. | ||

+ | |||

+ | ===== Wigner Research ===== | ||

+ | (selection) | ||

+ | |||

+ | * Timothy M. Coffey, [[Robert Wyatt]], and Wm. C. Schieve, [[https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.107.230403|Reconstruction of the Time-Dependent Wave Function Exclusively from Position Data]], Phys. Rev. Lett. **107**, 230403 (2011) | ||

===== Affiliation(s) ===== | ===== Affiliation(s) ===== | ||

* Professor Emeritus, Department of Chemistry, The University of Texas at Austin, USA | * Professor Emeritus, Department of Chemistry, The University of Texas at Austin, USA | ||

- | ===== Email ===== | + | |

- | | + | |

- | [[wyattre@cm.utexas.edu]] | + | |

===== Additional information ===== | ===== Additional information ===== | ||

- | * [[http://www.cm.utexas.edu/robert_wyatt|Personal Website]] | + | * [[https://cm.utexas.edu/component/cobalt/item/12-chemistry/2159-wyatt-robert?Itemid=1251|University Website]] |

* [[https://en.wikipedia.org/wiki/Robert_E._Wyatt|Wikipedia Entry]] | * [[https://en.wikipedia.org/wiki/Robert_E._Wyatt|Wikipedia Entry]] |

robert_wyatt.txt · Last modified: 2020/03/07 11:56 by weinbub