Calculated Potential Energy Surfaces and Vibrational Analysis
(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:
https://lup.lub.lu.se/record/41882
- author
- Forsberg, Niclas LU
- supervisor
- opponent
-
- Prof Robb, Michael A.
- organization
- publishing date
- 2001
- 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 10:15:00
- ISBN
- 91-7874-151-3
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- 76e2cb3d-330a-4a1f-8c60-4163ebb3534b (old id 41882)
- date added to LUP
- 2016-04-04 11:05:00
- date last changed
- 2025-04-04 14:33:16
@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’ <- 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}},
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}},
language = {{eng}},
publisher = {{Department of Theoretical Chemistry, Lund University}},
school = {{Lund University}},
title = {{Calculated Potential Energy Surfaces and Vibrational Analysis}},
year = {{2001}},
}