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Calculated Potential Energy Surfaces and Vibrational Analysis

Forsberg, Niclas LU (2001)
Abstract
The focus of this thesis is on the calculation of potential energy surfaces and on the study of vibrational properties. For example:



- We have developed a new method for calculation of Franck-Condon factors.



- We have calculated full energy surfaces of the ground (X2A’) the excited (B2A’) states of the formyl radical. These surfaces have been used to study the hydrocarbon flame bands of the B2A’ <- X2A’ transition.



- We have used the double harmonic approximation to vibrationally resolve the transitions to the lowest valence states in the benzene spectrum.



- We have developed an imaginary level shift method used to eliminate singularities in the... (More)
The focus of this thesis is on the calculation of potential energy surfaces and on the study of vibrational properties. For example:



- We have developed a new method for calculation of Franck-Condon factors.



- We have calculated full energy surfaces of the ground (X2A’) the excited (B2A’) states of the formyl radical. These surfaces have been used to study the hydrocarbon flame bands of the B2A’ <- X2A’ transition.



- We have used the double harmonic approximation to vibrationally resolve the transitions to the lowest valence states in the benzene spectrum.



- We have developed an imaginary level shift method used to eliminate singularities in the multiconfigurational perturbation method, CASPT2.



The results of these calculations have been compared to and discussed in relation to other theoretical calculations and/or to experimental results. (Less)
Please use this url to cite or link to this publication:
author
opponent
  • Prof Robb, Michael A.
organization
publishing date
type
Thesis
publication status
published
subject
keywords
Benzene, HCO, NEMO, Imaginary Level Shift, Double Harmonic Approximation, Potential Energy Surface, CASPT2, Franck-Condon Factors, CASSCF, p-Benzosemiquinone, Theoretical chemistry, quantum chemistry, Teoretisk kemi, kvantkemi
pages
122 pages
publisher
Department of Theoretical Chemistry, Lund University
defense location
Sal A, Chemical Centre
defense date
2001-10-05 10:15
ISBN
91-7874-151-3
language
English
LU publication?
yes
id
76e2cb3d-330a-4a1f-8c60-4163ebb3534b (old id 41882)
date added to LUP
2007-06-20 15:56:31
date last changed
2016-09-19 08:45:08
@phdthesis{76e2cb3d-330a-4a1f-8c60-4163ebb3534b,
  abstract     = {The focus of this thesis is on the calculation of potential energy surfaces and on the study of vibrational properties. For example:<br/><br>
<br/><br>
- We have developed a new method for calculation of Franck-Condon factors.<br/><br>
<br/><br>
- We have calculated full energy surfaces of the ground (X2A’) the excited (B2A’) states of the formyl radical. These surfaces have been used to study the hydrocarbon flame bands of the B2A’ &lt;- X2A’ transition.<br/><br>
<br/><br>
- We have used the double harmonic approximation to vibrationally resolve the transitions to the lowest valence states in the benzene spectrum.<br/><br>
<br/><br>
- We have developed an imaginary level shift method used to eliminate singularities in the multiconfigurational perturbation method, CASPT2.<br/><br>
<br/><br>
The results of these calculations have been compared to and discussed in relation to other theoretical calculations and/or to experimental results.},
  author       = {Forsberg, Niclas},
  isbn         = {91-7874-151-3},
  keyword      = {Benzene,HCO,NEMO,Imaginary Level Shift,Double Harmonic Approximation,Potential Energy Surface,CASPT2,Franck-Condon Factors,CASSCF,p-Benzosemiquinone,Theoretical chemistry,quantum chemistry,Teoretisk kemi,kvantkemi},
  language     = {eng},
  pages        = {122},
  publisher    = {Department of Theoretical Chemistry, Lund University},
  school       = {Lund University},
  title        = {Calculated Potential Energy Surfaces and Vibrational Analysis},
  year         = {2001},
}