Author | Search for: Schuurman, Michael S.1; Search for: Yarkony, David R. |
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Affiliation | - National Research Council of Canada. NRC Steacie Institute for Molecular Sciences
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Format | Text, Book Chapter |
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Abstract | Contents: 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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Publication date | 2011-11-01 |
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Publisher | World Scientific |
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Series | |
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Language | English |
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Peer reviewed | Yes |
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NPARC number | 19739600 |
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Export citation | Export as RIS |
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Report a correction | Report a correction (opens in a new tab) |
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Record identifier | 265c27f8-150b-4a4f-bf46-527beea9aeed |
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Record created | 2012-04-02 |
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Record modified | 2020-03-03 |
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