A Tractable Numerical Model for Exploring Nonadiabatic Quantum Dynamics

Evan Camrud; Daniel B. Turner

doi:10.1021/acs.jchemed.6b00861

A Tractable Numerical Model for Exploring Nonadiabatic Quantum Dynamics

Evan Camrud, Daniel B. Turner

New York University

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

Numerous computational and spectroscopic studies have demonstrated the decisive role played by nonadiabatic coupling in photochemical reactions. Nonadiabatic coupling drives photochemistry when potential energy surfaces are nearly degenerate at avoided crossings or truly degenerate at unavoided crossings. The dynamics induced by nonadiabatic coupling are challenging to comprehend; here we describe a versatile one-dimensional model that is numerically tractable and illustrates fundamental aspects of nonadiabatic quantum dynamics. This model reinforces and builds on concepts taught in graduate-level quantum mechanics and therefore should be accessible to advanced undergraduate and graduate students. We use the model to demonstrate how the local topography of an unavoided crossing can affect a photochemical quantum yield.

Original language	English
Pages (from-to)	582-591
Number of pages	10
Journal	Journal of Chemical Education
Volume	94
Issue number	5
DOIs	https://doi.org/10.1021/acs.jchemed.6b00861
State	Published - 9 May 2017
Externally published	Yes

Keywords

Computer-Based Learning
Graduate Education/Research
Molecular Properties/Structure
Photochemistry
Physical Chemistry
Quantum Chemistry
Upper-Division Undergraduate

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10.1021/acs.jchemed.6b00861

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title = "A Tractable Numerical Model for Exploring Nonadiabatic Quantum Dynamics",

abstract = "Numerous computational and spectroscopic studies have demonstrated the decisive role played by nonadiabatic coupling in photochemical reactions. Nonadiabatic coupling drives photochemistry when potential energy surfaces are nearly degenerate at avoided crossings or truly degenerate at unavoided crossings. The dynamics induced by nonadiabatic coupling are challenging to comprehend; here we describe a versatile one-dimensional model that is numerically tractable and illustrates fundamental aspects of nonadiabatic quantum dynamics. This model reinforces and builds on concepts taught in graduate-level quantum mechanics and therefore should be accessible to advanced undergraduate and graduate students. We use the model to demonstrate how the local topography of an unavoided crossing can affect a photochemical quantum yield.",

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AU - Turner, Daniel B.

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N2 - Numerous computational and spectroscopic studies have demonstrated the decisive role played by nonadiabatic coupling in photochemical reactions. Nonadiabatic coupling drives photochemistry when potential energy surfaces are nearly degenerate at avoided crossings or truly degenerate at unavoided crossings. The dynamics induced by nonadiabatic coupling are challenging to comprehend; here we describe a versatile one-dimensional model that is numerically tractable and illustrates fundamental aspects of nonadiabatic quantum dynamics. This model reinforces and builds on concepts taught in graduate-level quantum mechanics and therefore should be accessible to advanced undergraduate and graduate students. We use the model to demonstrate how the local topography of an unavoided crossing can affect a photochemical quantum yield.

AB - Numerous computational and spectroscopic studies have demonstrated the decisive role played by nonadiabatic coupling in photochemical reactions. Nonadiabatic coupling drives photochemistry when potential energy surfaces are nearly degenerate at avoided crossings or truly degenerate at unavoided crossings. The dynamics induced by nonadiabatic coupling are challenging to comprehend; here we describe a versatile one-dimensional model that is numerically tractable and illustrates fundamental aspects of nonadiabatic quantum dynamics. This model reinforces and builds on concepts taught in graduate-level quantum mechanics and therefore should be accessible to advanced undergraduate and graduate students. We use the model to demonstrate how the local topography of an unavoided crossing can affect a photochemical quantum yield.

KW - Computer-Based Learning

KW - Graduate Education/Research

KW - Molecular Properties/Structure

KW - Photochemistry

KW - Physical Chemistry

KW - Quantum Chemistry

KW - Upper-Division Undergraduate

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DO - 10.1021/acs.jchemed.6b00861

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SP - 582

EP - 591

JO - Journal of Chemical Education

JF - Journal of Chemical Education

IS - 5

ER -

A Tractable Numerical Model for Exploring Nonadiabatic Quantum Dynamics

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Keywords

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