Theoretical studies of response properties of organic molecules

Anders Bernhardsson

Research output: ThesisDoctoral Thesis (compilation)


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.
Original languageEnglish
Awarding Institution
  • Theoretical Chemistry
  • [unknown], [unknown], Supervisor, External person
Award date1999 Apr 22
Publication statusPublished - 1999

Bibliographical note

Defence details

Date: 1999-04-22
Time: 10:15
Place: Chemical Centre Sal D

External reviewer(s)

Name: Werner, Hans Joachim
Title: [unknown]
Affiliation: Stuttgart University


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


  • kvantkemi
  • Teoretisk kemi
  • Theoretical chemistry
  • quantum chemistry


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