TY - CHAP
T1 - Mechanistic Photochemistry and Conical Intersections
AU - Zilberg, Shmuel
AU - Dick, Bernhard
N1 - Publisher Copyright:
© 2023 Elsevier Inc. All rights reserved.
PY - 2023/1/1
Y1 - 2023/1/1
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.
KW - CAS-Complete active space
KW - ConInt – conical intersection
KW - ESIPT - excited state intramolecular proton transfer
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
UR - http://www.scopus.com/inward/record.url?scp=85191871908&partnerID=8YFLogxK
U2 - 10.1016/B978-0-12-821978-2.00024-6
DO - 10.1016/B978-0-12-821978-2.00024-6
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AN - SCOPUS:85191871908
VL - 4
SP - V4-25-V4-54
BT - Comprehensive Computational Chemistry, First Edition
PB - Elsevier
ER -