자료유형  

 학위논문

Control Number  

0017161664

International Standard Book Number  

9798384447498

Dewey Decimal Classification Number  

542

Main Entry-Personal Name  

Anderson, Michelle.

Publication, Distribution, etc. (Imprint  

[S.l.] : University of California, Berkeley., 2024

Publication, Distribution, etc. (Imprint  

Ann Arbor : ProQuest Dissertations & Theses, 2024

Physical Description  

163 p.

General Note  

Source: Dissertations Abstracts International, Volume: 86-03, Section: B.

General Note  

Advisor: Limmer, David T.

Dissertation Note  

Thesis (Ph.D.)--University of California, Berkeley, 2024.

Summary, Etc.  

요약Understanding reaction dynamics in chemical systems is the first step towards manipulating those reactions to improve efficiency or avoid undesired products. Computational modeling plays a central role in the understanding of reaction dynamics, with that role ever increasing as computational power grows. Such modeling remains challenging, however. Studying reaction mechanisms in classical systems often proves extremely complicated due to the rare nature of reactive events and the many degrees of freedom that are involved. Classical reactions in solution are complicated further by the interactions of the system with the solvent degrees of freedom. The study of reaction mechanisms becomes more complicated still in quantum systems, where confounding behaviors such as interference and tunneling may occur.Many powerful methods for understanding classical reaction mechanisms, adept at circumventing the problems posed by many degrees of freedom and rare events, have been developed, including transition path theory. Transition path theory is a method built on the committor, the probability for a reaction to occur, which defines a perfect reaction coordinate and the transition state. In this thesis we employ the Redfield quantum master equations to extend transition path theory to address the problems in common between classical and quantum reaction mechanism studies as well as those unique to quantum reactions. We extend this quantum transition path theory to address systems in and out of equilibrium, then derive a general quantum committor which is applicable to the study of systems in which the assumptions underlying quantum transition path theory do not apply, allowing us to quantify the impact of coherent effects on quantum reactions and propose means for coherent quantum control.

Subject Added Entry-Topical Term  

Computational chemistry.

Subject Added Entry-Topical Term  

Physical chemistry.

Subject Added Entry-Topical Term  

Quantum physics.

Subject Added Entry-Topical Term  

Chemistry.

Index Term-Uncontrolled  

Conical intersections

Index Term-Uncontrolled  

Polaritons

Index Term-Uncontrolled  

Quantum coherent effects

Index Term-Uncontrolled  

Reaction mechanisms

Index Term-Uncontrolled  

Redfield master equation

Index Term-Uncontrolled  

Transition path theory

Added Entry-Corporate Name  

University of California, Berkeley Chemistry

Host Item Entry  

Dissertations Abstracts International. 86-03B.

Electronic Location and Access  

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Control Number  

joongbu:657121