Local Orbital Analysis of Electronic Correlation in Molecular Systems

Aniban, Xaiza

dc.contributor.advisor	Mata, Ricardo A. Prof. Dr.
dc.contributor.author	Aniban, Xaiza
dc.date.accessioned	2023-12-12T18:07:57Z
dc.date.available	2023-12-19T00:50:40Z
dc.date.issued	2023-12-12
dc.identifier.uri	http://resolver.sub.uni-goettingen.de/purl?ediss-11858/15031
dc.identifier.uri	http://dx.doi.org/10.53846/goediss-10249
dc.format.extent	186	de
dc.language.iso	eng	de
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/
dc.subject.ddc	540	de
dc.title	Local Orbital Analysis of Electronic Correlation in Molecular Systems	de
dc.type	doctoralThesis	de
dc.contributor.referee	Siewert, Inke Prof. Dr.
dc.date.examination	2023-01-13	de
dc.description.abstracteng	This thesis explores chemical problems through a combination of experiments and theoretical studies, leveraging advancements in computer hardware and quantum chemical algorithms to tackle challenges beyond the scope of current experimental facilities. Theoretical interpretations heavily rely on calculated numbers, posing a complex task that is alleviated by employing local descriptors. Local correlation methods, such as dispersion-free gradient LMP2 and PNO-SCS-LMP2 with the Kitaura-Morokuma energy decomposition scheme, were developed as tools to address specific chemical issues related to chirality. These tools shed light on chirality recognition in diols, the energy balance of fenchone and fenchol dimers, and the inversion mechanism of expanded helicenes. Additionally, the thesis introduces the o-DID approach to analyze dispersion forces between molecules, complemented by pair orbital analysis. Another tool focuses on pinpointing molecular systems (most especially the relevant orbitals) requiring multireference treatment, crucial for systems not adequately described by a single determinant. Overall, these tools enhance the analytical proficiency of chemists, offering targeted approaches for qualitative and quantitative analyses in complex chemical scenarios.	de
dc.subject.eng	dispersion	de
dc.subject.eng	chirality recognition	de
dc.subject.eng	helicenes	de
dc.subject.eng	diols	de
dc.subject.eng	energy decomposition analysis	de
dc.subject.eng	o-DID	de
dc.subject.eng	overlap dispersion interaction density	de
dc.subject.eng	mulitireference diagnostics	de
dc.subject.eng	local correlation	de
dc.subject.eng	local orbital analysis	de
dc.subject.eng	dispersion-free LMP2 gradients	de
dc.subject.eng	D2 (OI-MP2)	de
dc.subject.eng	pair orbital analysis	de
dc.identifier.urn	urn:nbn:de:gbv:7-ediss-15031-4
dc.affiliation.institute	Fakultät für Chemie	de
dc.subject.gokfull	Chemie (PPN62138352X)	de
dc.description.embargoed	2023-12-19	de
dc.identifier.ppn	1873362404
dc.notes.confirmationsent	Confirmation sent 2023-12-12T19:45:01	de

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