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An ab Initio Study of Intermolecular Long-Range Interactions for Coinage Metal Dimers

Show simple item record 2014-11-06T13:27:48Z und 2017-10-24T12:19:52Z 2014-11-06T13:27:48Z und 2017-10-24T12:19:52Z 2014-11-06T13:27:48Z
dc.identifier.uri und
dc.title An ab Initio Study of Intermolecular Long-Range Interactions for Coinage Metal Dimers en
ethesis.discipline Physical Chemistry en
ethesis.discipline Fysikaalinen kemia fi
ethesis.discipline Fysikalisk kemi sv
ethesis.department Kemiska institutionen sv
ethesis.department Department of Chemistry en
ethesis.department Kemian laitos fi
ethesis.faculty Matematisk-naturvetenskapliga fakulteten sv
ethesis.faculty Matemaattis-luonnontieteellinen tiedekunta fi
ethesis.faculty Faculty of Science en
ethesis.faculty.URI Helsingfors universitet sv University of Helsinki en Helsingin yliopisto fi
dct.creator Korpinen, Markus
dct.issued 2014
dct.language.ISO639-2 eng
dct.abstract Intermolecular long-range interactions play an important role in several areas of modern research. In this thesis, van der Waals coefficients for different small coinage metal systems such as H2-H2, H2-Cu2, H2-Ag2, and H2-Au2 are determined from the results of accurate ab initio calculations. A four dimensional potential energy surface is computed with the coupled cluster method with a single, double and perturbative triple excitations (CCSD(T)) using a large augmented Dunning basis set. In the case of externally neutral molecules, the dominating long-range interactions are often van der Waals dispersion interactions. Many long-range pair potential models are using a pre-defined experimental or computational van der Waals C6 coefficients. To obtain the coefficients, the potential energy surface is modelled with spherical harmonic approximation together with bipolar spherical harmonics. It was noticed that the anisotropies of the potential energy surface can be described with terms which have similar angular dependencies as the electrostatic multipole-multipole interactions and the van der Waals interactions. These include, for example, quadrupole-quadrupole and quadrupole-hexadecapole interaction. Using the computed potential energy surfaces and least-squares fitting different long-range interaction models, C6 and C8 dispersion coefficients, and quadrupole and hexadecapole moments are obtained for hydrogen, copper, silver and gold dimers. en
dct.language en
ethesis.language English en
ethesis.language englanti fi
ethesis.language engelska sv
ethesis.thesistype pro gradu-avhandlingar sv
ethesis.thesistype pro gradu -tutkielmat fi
ethesis.thesistype master's thesis en
ethesis.degreeprogram Modeling Molecules and Nanosystems (MoMoNano) en
dct.identifier.urn URN:NBN:fi-fe2017112252203
dc.type.dcmitype Text

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