Studies of molecular systems with multiconfigurational methods
(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 socalled 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 socalled 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 7azaindole dimer and the lowest totally symmetric twophoton transition in transstilbene. 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:
http://lup.lub.lu.se/record/42117
 author
 Stålring, Jonna ^{LU}
 opponent

 Prof Knowles, Peter
 organization
 publishing date
 2001
 type
 Thesis
 publication status
 published
 subject
 keywords
 excited state geometry optimizations, multiconfigurational methods, twophoton 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
 20011214 10:15
 ISBN
 9178741475
 language
 English
 LU publication?
 yes
 id
 47f1584a4e8f4950910d533dffe24fc7 (old id 42117)
 date added to LUP
 20071219 09:05:53
 date last changed
 20160919 08:45:05
@misc{47f1584a4e8f4950910d533dffe24fc7, 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 socalled 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 7azaindole dimer and the lowest totally symmetric twophoton transition in transstilbene. 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 = {9178741475}, keyword = {excited state geometry optimizations,multiconfigurational methods,twophoton transition intensities,the C3H2 isomers,quantum chemistry,spectroscopy,Teoretisk kemi,Theoretical chemistry,kvantkemi,the ammonia dimer interaction energy}, language = {eng}, pages = {160}, publisher = {ARRAY(0x95430e8)}, title = {Studies of molecular systems with multiconfigurational methods}, year = {2001}, }