Conical intersections in electron photodetachment spectroscopy : theory and applications

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TypeBook Chapter
Book titleConical Intersections: Electronic Structure, Dynamics and Spectroscopy
Series titleAdvanced Series in Physical Chemistry; Volume 17
Pages197248; # of pages: 52
AbstractContents: Electron spectroscopies Scope of this work Vibronic Coupling Model Vibronic wave functions The initial state The final state: Nonadiabatic Ansatz Time-independent nonrelativistic wave functions Wave functions including the spin-orbit interaction Determination of time-independent wave functions Nonrelativistic Schrödinger equation Schrödinger equation including the spin-orbit interaction Spectral intensity distribution function Nonrelativistic formulation Inclusion of spin-orbit coupling Hamiltonians Coulomb or nonrelativistic diabatic Hamiltonian, Hd Kinetic energy operator Computational issues Construction of diabatic Hamiltonians for bound states Optimal bases and Franck–Condon overlaps Lanczos procedure: Open-ended fine grained parallel approach Applications Overview: Conical intersections not required by symmetry Azolyls: Electronic structure Imidazolyl Pyrazolyl Pyrrolyl Pyrrolyl: Detailed computations Electronic structure treatment Construction and accuracy of Hd Nascent Hd Improving the accuracy and extending the domain of utility of Hd Sensitivity of simulated photoelectron spectrum to Hd, w Photoelectron spectrum of pyrrolyl Isopropoxy Electronic structure treatment An unexpected conical topography Photoelectron spectrum of isopropoxide Implications
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PublisherWorld Scientific
AffiliationNRC Steacie Institute for Molecular Sciences; National Research Council Canada
Peer reviewedYes
NPARC number19739600
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Record identifier265c27f8-150b-4a4f-bf46-527beea9aeed
Record created2012-04-02
Record modified2017-05-05
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