Theoretical studies of response properties of organic molecules
(1999)- Abstract
- In this thesis eight papers are presented. They represent development of theory and implementation technique in quantum chemistry, as well applications.
The first two papers describe advances in geometry optimization techniques. In the first of these papers a technique for achieving an approximate curvature description of the energy surface is presented and in the next a technique for inter molecular optimization.
Paper three presents a solvation description of methylen peroxide, an intermediate in ozonolysis of ethene.
The fourth paper describes a direct implementation of calculation of vibrational properties.
Paper five describes a technique for accurately... (More) - In this thesis eight papers are presented. They represent development of theory and implementation technique in quantum chemistry, as well applications.
The first two papers describe advances in geometry optimization techniques. In the first of these papers a technique for achieving an approximate curvature description of the energy surface is presented and in the next a technique for inter molecular optimization.
Paper three presents a solvation description of methylen peroxide, an intermediate in ozonolysis of ethene.
The fourth paper describes a direct implementation of calculation of vibrational properties.
Paper five describes a technique for accurately calculating the vibronic resolution of spectra. This technique was applied on the lowest forbidden transitions in benzene, with excellent agreement with experiments.
In paper six an experimental IR-spectrum of an intermediate in the formation of perchloric acid was compared with a theoretical IR-spectra. By using the shifts that occur during the reaction, the reaction path was possible to determine.
The Bergman reaction and the related topic of the relative energies of the benzynes were treated in paper seven and eight. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/39548
- author
- Bernhardsson, Anders LU
- supervisor
- opponent
-
- Werner, Hans Joachim, Stuttgart University
- organization
- publishing date
- 1999
- type
- Thesis
- publication status
- published
- subject
- keywords
- kvantkemi, Teoretisk kemi, Theoretical chemistry, quantum chemistry
- pages
- 174 pages
- publisher
- Chemical Center, Lund University
- defense location
- Chemical Centre Sal D
- defense date
- 1999-04-22 10:15:00
- external identifiers
-
- other:ISRN: LUNKDL/NKTC--99-1010--SE
- 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
- 2253f58c-aca1-48ec-ba48-2a38963be967 (old id 39548)
- date added to LUP
- 2016-04-04 12:01:45
- date last changed
- 2018-11-21 21:08:36
@phdthesis{2253f58c-aca1-48ec-ba48-2a38963be967,
abstract = {{In this thesis eight papers are presented. They represent development of theory and implementation technique in quantum chemistry, as well applications.<br/><br>
<br/><br>
The first two papers describe advances in geometry optimization techniques. In the first of these papers a technique for achieving an approximate curvature description of the energy surface is presented and in the next a technique for inter molecular optimization.<br/><br>
<br/><br>
Paper three presents a solvation description of methylen peroxide, an intermediate in ozonolysis of ethene.<br/><br>
<br/><br>
The fourth paper describes a direct implementation of calculation of vibrational properties.<br/><br>
<br/><br>
Paper five describes a technique for accurately calculating the vibronic resolution of spectra. This technique was applied on the lowest forbidden transitions in benzene, with excellent agreement with experiments.<br/><br>
<br/><br>
In paper six an experimental IR-spectrum of an intermediate in the formation of perchloric acid was compared with a theoretical IR-spectra. By using the shifts that occur during the reaction, the reaction path was possible to determine.<br/><br>
<br/><br>
The Bergman reaction and the related topic of the relative energies of the benzynes were treated in paper seven and eight.}},
author = {{Bernhardsson, Anders}},
keywords = {{kvantkemi; Teoretisk kemi; Theoretical chemistry; quantum chemistry}},
language = {{eng}},
publisher = {{Chemical Center, Lund University}},
school = {{Lund University}},
title = {{Theoretical studies of response properties of organic molecules}},
year = {{1999}},
}