Material Type  

 학위논문

 

0017163980

Date and Time of Latest Transaction  

20250211152817

ISBN  

9798384012122

DDC  

542

Author  

Langford, James C.

Title/Author  

Accurate Quantum Descriptions of Proton and Electron Motion in Molecular Systems.

Publish Info  

[S.l.] : The University of Wisconsin - Madison., 2024

Publish Info  

Ann Arbor : ProQuest Dissertations & Theses, 2024

Material Info  

285 p.

General Note  

Source: Dissertations Abstracts International, Volume: 86-02, Section: B.

General Note  

Advisor: Yang, Yang.

학위논문주기  

Thesis (Ph.D.)--The University of Wisconsin - Madison, 2024.

Abstracts/Etc  

요약Nuclear quantum effects play a crucial role in hydrogen bonding systems, but traditional quantum chemistry methods neglect these effects and treat nuclei only as classical point charges. In this work, the constrained nuclear electronic orbital (CNEO) theory is applied to incorporate nuclear quantum efects into the analysis of the IR spectroscopy of proline. The frequency of proline's hydrogen bonded O-H stretch vibration, which seems to be myseriously hidden in the experimental spectrum, has recently sparked controvercy. Here, with the CNEO theory, we demonstrate that the vibrational frequency of this stretch drops to near 3000 cm-1 as a result of the strong hydrogen bond with significant nuclear quantum effects in proline. Meanwhile, plasmons, which are collective and coherent oscillations of the electron clould, have recently been identified in molecules, in addition to their prior identification in larger nanomaterials. In this work, we develop the Plasmon Character Index, a quantum metric to accurately and efficiently identify and quantify plasmons in molecules. This metric can be calculated for each electronic excited state, with the plasmonicity of each excitation proportional to the PCI value. The PCI can be a useful tool in identifying and quantifying plasmons, and for informing the rational design of plasmonic molecules and nanoclusters. Together these works show the crucial importance of accurate quantum mechanical descriptions of proton and electron motion, and advance the the application of recent advances in theoretical chemistry to molecular systems.

Subject Added Entry-Topical Term  

Computational chemistry.

Subject Added Entry-Topical Term  

Physical chemistry.

Subject Added Entry-Topical Term  

Chemistry.

Subject Added Entry-Topical Term  

Molecular physics.

Subject Added Entry-Topical Term  

Nuclear physics.

Subject Added Entry-Topical Term  

Quantum physics.

Index Term-Uncontrolled  

Ab-initio molecular dynamics

Index Term-Uncontrolled  

Constrained nuclear electronic orbital theory

Index Term-Uncontrolled  

Matrix isolation spectroscopy

Index Term-Uncontrolled  

Molecular plasmon

Index Term-Uncontrolled  

Nuclear quantum effects

Index Term-Uncontrolled  

Time dependent density functional theory

Added Entry-Corporate Name  

The University of Wisconsin - Madison Chemistry

Host Item Entry  

Dissertations Abstracts International. 86-02B.

Electronic Location and Access  

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Control Number  

joongbu:658126