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 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.
- 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.
| Original language | English |
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| Qualification | Doctor |
| Awarding Institution |
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| Supervisors/Advisors |
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| Award date | 2001 Oct 5 |
| Publisher | |
| ISBN (Print) | 91-7874-151-3 |
| Publication status | Published - 2001 |
Bibliographical note
Defence detailsDate: 2001-10-05
Time: 10:15
Place: Sal A, Chemical Centre
External reviewer(s)
Name: Robb, Michael A.
Title: Prof
Affiliation: [unknown]
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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)
Subject classification (UKÄ)
- Theoretical Chemistry (including Computational Chemistry)
Free 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