Mechanistic Photochemistry and Conical Intersections

Shmuel Zilberg; Bernhard Dick

doi:10.1016/B978-0-12-821978-2.00024-6

Mechanistic Photochemistry and Conical Intersections

Shmuel Zilberg, Bernhard Dick

Department of Chemical Sciences

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

Abstract

The focal point of the mechanism associated with a nonadiabatic transition through a conical intersection is the description of the reaction path from the excited state of the reactant to the product on the ground state. In this chapter, we show that the location of conical intersections may be deduced by simple valence bond (VB) analysis of the elementary reactions between reactant and product/s. The loop, determined by two reaction coordinates, can be phase-preserving or phase inverting, and allows to locate the conical intersection according to Longuet-Higgins phase change theorem.

Original language	English
Title of host publication	Comprehensive Computational Chemistry, First Edition
Subtitle of host publication	Volume 1-4
Publisher	Elsevier
Pages	V4-25-V4-54
Volume	4
ISBN (Electronic)	9780128219782
DOIs	https://doi.org/10.1016/B978-0-12-821978-2.00024-6
State	Published - 1 Jan 2023

Keywords

CAS-Complete active space
ConInt – conical intersection
ESIPT - excited state intramolecular proton transfer
ET- electron transfer
EWF – electronic wave function
HOMO-Highest Occupied Molecular Orbital
MO-molecular orbital
PES - potential energy surface
TS -transition state
VB- valence bond

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10.1016/B978-0-12-821978-2.00024-6

Cite this

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title = "Mechanistic Photochemistry and Conical Intersections",

abstract = "The focal point of the mechanism associated with a nonadiabatic transition through a conical intersection is the description of the reaction path from the excited state of the reactant to the product on the ground state. In this chapter, we show that the location of conical intersections may be deduced by simple valence bond (VB) analysis of the elementary reactions between reactant and product/s. The loop, determined by two reaction coordinates, can be phase-preserving or phase inverting, and allows to locate the conical intersection according to Longuet-Higgins phase change theorem.",

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AU - Dick, Bernhard

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N2 - The focal point of the mechanism associated with a nonadiabatic transition through a conical intersection is the description of the reaction path from the excited state of the reactant to the product on the ground state. In this chapter, we show that the location of conical intersections may be deduced by simple valence bond (VB) analysis of the elementary reactions between reactant and product/s. The loop, determined by two reaction coordinates, can be phase-preserving or phase inverting, and allows to locate the conical intersection according to Longuet-Higgins phase change theorem.

AB - The focal point of the mechanism associated with a nonadiabatic transition through a conical intersection is the description of the reaction path from the excited state of the reactant to the product on the ground state. In this chapter, we show that the location of conical intersections may be deduced by simple valence bond (VB) analysis of the elementary reactions between reactant and product/s. The loop, determined by two reaction coordinates, can be phase-preserving or phase inverting, and allows to locate the conical intersection according to Longuet-Higgins phase change theorem.

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KW - ET- electron transfer

KW - EWF – electronic wave function

KW - HOMO-Highest Occupied Molecular Orbital

KW - MO-molecular orbital

KW - PES - potential energy surface

KW - TS -transition state

KW - VB- valence bond

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BT - Comprehensive Computational Chemistry, First Edition

PB - Elsevier

ER -

Mechanistic Photochemistry and Conical Intersections

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