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Studies of molecular systems with multiconfigurational methods

Stålring, Jonna LU (2001)
Abstract
Research in theoretical chemistry is aimed at finding computational algorithms that produce as accurate results as possible, for as large molecules as possible, with a minimum of computational effort and to apply these methods to molecular systems of chemical interest. The most accurate theoretical methods, often referred to as ab initio methods, are derived from the fundamental laws of physics and they do not rely on any empirical information. This thesis is devoted to the development of so-called multiconfigurational ab initio methods and their application to molecular systems which require such a description. Theoretical advances, within the areas of excited state geometry optimization and second order electronic transition intensities,... (More)
Research in theoretical chemistry is aimed at finding computational algorithms that produce as accurate results as possible, for as large molecules as possible, with a minimum of computational effort and to apply these methods to molecular systems of chemical interest. The most accurate theoretical methods, often referred to as ab initio methods, are derived from the fundamental laws of physics and they do not rely on any empirical information. This thesis is devoted to the development of so-called multiconfigurational ab initio methods and their application to molecular systems which require such a description. Theoretical advances, within the areas of excited state geometry optimization and second order electronic transition intensities, are reported. The corresponding new implementations are applied to the geometry optimization of the 7-azaindole dimer and the lowest totally symmetric two-photon transition in trans-stilbene. The thesis also encompasses a multiconfigurational study of the spectroscopy of the C3H2 isomers and highly accurate calculations on the ammonia dimer interaction energy. (Less)
Please use this url to cite or link to this publication:
author
opponent
  • Prof Knowles, Peter
organization
publishing date
type
Thesis
publication status
published
subject
keywords
excited state geometry optimizations, multiconfigurational methods, two-photon transition intensities, the C3H2 isomers, quantum chemistry, spectroscopy, Teoretisk kemi, Theoretical chemistry, kvantkemi, the ammonia dimer interaction energy
pages
160 pages
publisher
Jonna Stålring. Rådhusgatan 4, 261 31 Landskrona,
defense location
Lecture hall B, Chemical center, Lund
defense date
2001-12-14 10:15
ISBN
91-7874-147-5
language
English
LU publication?
yes
id
47f1584a-4e8f-4950-910d-533dffe24fc7 (old id 42117)
date added to LUP
2007-12-19 09:05:53
date last changed
2016-09-19 08:45:05
@misc{47f1584a-4e8f-4950-910d-533dffe24fc7,
  abstract     = {Research in theoretical chemistry is aimed at finding computational algorithms that produce as accurate results as possible, for as large molecules as possible, with a minimum of computational effort and to apply these methods to molecular systems of chemical interest. The most accurate theoretical methods, often referred to as ab initio methods, are derived from the fundamental laws of physics and they do not rely on any empirical information. This thesis is devoted to the development of so-called multiconfigurational ab initio methods and their application to molecular systems which require such a description. Theoretical advances, within the areas of excited state geometry optimization and second order electronic transition intensities, are reported. The corresponding new implementations are applied to the geometry optimization of the 7-azaindole dimer and the lowest totally symmetric two-photon transition in trans-stilbene. The thesis also encompasses a multiconfigurational study of the spectroscopy of the C3H2 isomers and highly accurate calculations on the ammonia dimer interaction energy.},
  author       = {Stålring, Jonna},
  isbn         = {91-7874-147-5},
  keyword      = {excited state geometry optimizations,multiconfigurational methods,two-photon transition intensities,the C3H2 isomers,quantum chemistry,spectroscopy,Teoretisk kemi,Theoretical chemistry,kvantkemi,the ammonia dimer interaction energy},
  language     = {eng},
  pages        = {160},
  publisher    = {ARRAY(0x82eeb30)},
  title        = {Studies of molecular systems with multiconfigurational methods},
  year         = {2001},
}