Quantum mechanical investigations of the dynamical and spectroscopic properties of compounds containing heavy elements : the CuNO case study
This thesis aims at validating a theoretical protocol to develop global potential energy surfaces for use in the spectroscopy and dynamics of transition metal nitrosyl complexes. To get an insight into the homogeneous catalysis of NO with Cu and the chemical reaction dynamics, an accurate prediction...
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| Language: | English |
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Université de Strasbourg
2012
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| Online Access: | http://tel.archives-ouvertes.fr/tel-00954768 http://tel.archives-ouvertes.fr/docs/00/95/47/68/PDF/KRISHNA_Murali_2012_ED222.pdf |