東華大學圖書館 |

Language: English

Help

回圖書館首頁

手機版館藏查詢

Back

Switch To: Labeled | MARC Mode | ISBD

Applications of a Quasi-Diabatic Ham...

Malbon, Christopher L.

Linked to FindBook

Google Book

Amazon

博客來

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

Record Type:	Electronic resources : Monograph/item
Title/Author:	Applications of a Quasi-Diabatic Hamiltonian Method to Problems in Nonadiabatic Chemistry./
Author:	Malbon, Christopher L.
Published:	Ann Arbor : ProQuest Dissertations & Theses, : 2019,
Notes:	Source: Dissertations Abstracts International, Volume: 81-08, Section: B.
Contained By:	Dissertations Abstracts International81-08B.
Subject:	Molecular physics. -
Online resource:	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.
LDR:02374nmm a2200385 4500 001 2273095
005 20201105110340.5
008 220629s2019 ||||||||||||||||| ||eng d
020 $a 9781392667309
035 $a (MiAaPQ)AAI27805238
035 $a (MiAaPQ)0098vireo5062Malbon
035 $a AAI27805238
040 $a MiAaPQ $c MiAaPQ
100 1 $a Malbon, Christopher L. $3 3550526
245 1 0 $a Applications of a Quasi-Diabatic Hamiltonian Method to Problems in Nonadiabatic Chemistry.
260 1 $a Ann Arbor : $b ProQuest Dissertations & Theses, $c 2019
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.
590 $a School code: 0098.
650 4 $a Molecular physics. $3 3174737
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
690 $a 0494
690 $a 0609
710 2 $a The Johns Hopkins University. $b Chemistry. $3 2094202
773 0 $t Dissertations Abstracts International $g 81-08B.
790 $a 0098
791 $a Ph.D.
792 $a 2019
793 $a English
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=27805238