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Applications of a Quasi-Diabatic Ham...

Malbon, Christopher L.

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Applications of a Quasi-Diabatic Hamiltonian Method to Problems in Nonadiabatic Chemistry.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Applications of a Quasi-Diabatic Hamiltonian Method to Problems in Nonadiabatic Chemistry./
作者:	Malbon, Christopher L.
出版者:	Ann Arbor : ProQuest Dissertations & Theses, : 2019,
附註:	Source: Dissertations Abstracts International, Volume: 81-08, Section: B.
Contained By:	Dissertations Abstracts International81-08B.
標題:	Molecular physics. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=27805238
ISBN:	9781392667309

Applications of a Quasi-Diabatic Hamiltonian Method to Problems in Nonadiabatic Chemistry.
Malbon, Christopher L.

Applications of a Quasi-Diabatic Hamiltonian Method to Problems in Nonadiabatic Chemistry. - Ann Arbor : ProQuest Dissertations & Theses, 2019

Source: Dissertations Abstracts International, Volume: 81-08, Section: B.

Thesis (Ph.D.)--The Johns Hopkins University, 2019.

This item must not be sold to any third party vendors.

A method for computing coupled, diabatic state representations of the lowest electronic states coupled by conical intersections of polyatomic systems featuring large molecular motion, such as dissociation, is applied to the photodissociation of CH2OH from the first and second excited states. Quasi-classical surface-hopping trajectories from the first excited state capture the gross features of experimental kinetic energy release spectra, supporting the fitness of the method and diabatic state representation for modeling such physical processes. The representation is further refined to treat photodissociation from the second excited state. The representations, built from high-level ab initio data, extend high-level multireference electronic structure methods to dynamics calculations and offer unique solutions to systemic problems in nonadiabatic dynamics, e.g. accounting for the Molecular Aharonov-Bohm effect in adiabatic quantum dynamics. Finally, the method is applied to the collisional quenching of the hydroxyl radical in its first excited state by molecular hydrogen, a classic problem in nonadiabatic chemistry.

ISBN: 9781392667309Subjects--Topical Terms:

3174737
Molecular physics.
Subjects--Index Terms:

Nonadiabatic

Applications of a Quasi-Diabatic Hamiltonian Method to Problems in Nonadiabatic Chemistry.
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500 $a Source: Dissertations Abstracts International, Volume: 81-08, Section: B.
500 $a Advisor: Yarkony, David R.
502 $a Thesis (Ph.D.)--The Johns Hopkins University, 2019.
506 $a This item must not be sold to any third party vendors.
520 $a A method for computing coupled, diabatic state representations of the lowest electronic states coupled by conical intersections of polyatomic systems featuring large molecular motion, such as dissociation, is applied to the photodissociation of CH2OH from the first and second excited states. Quasi-classical surface-hopping trajectories from the first excited state capture the gross features of experimental kinetic energy release spectra, supporting the fitness of the method and diabatic state representation for modeling such physical processes. The representation is further refined to treat photodissociation from the second excited state. The representations, built from high-level ab initio data, extend high-level multireference electronic structure methods to dynamics calculations and offer unique solutions to systemic problems in nonadiabatic dynamics, e.g. accounting for the Molecular Aharonov-Bohm effect in adiabatic quantum dynamics. Finally, the method is applied to the collisional quenching of the hydroxyl radical in its first excited state by molecular hydrogen, a classic problem in nonadiabatic chemistry.
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650 4 $a Physical chemistry. $3 1981412
653 $a Nonadiabatic
653 $a Chemistry
653 $a Chemical physics
653 $a Ppotential energy surface
653 $a Dynamics
653 $a Geometric phase
653 $a Aharonov-Bohm effect
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690 $a 0609
710 2 $a The Johns Hopkins University. $b Chemistry. $3 2094202
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