Jacobi-Davidson type methods for computing rovibronic energy levels of triatomic molecules [Elektronische Ressource] / von Peter Langer
317 pages
English

Jacobi-Davidson type methods for computing rovibronic energy levels of triatomic molecules [Elektronische Ressource] / von Peter Langer

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317 pages
English
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Jacobi-Davidson Type Methodsfor Computing Rovibronic Energy Levelsof Triatomic MoleculesZur Erlangung des akademischen Grades einesDoktors der Naturwissenschaftenam Fachbereich Mathematik und Naturwissenschaften derBergischen Universiatt WuppertalgenehmigteDissertationvonDipl.-Math. Peter Langeraus WuppertalTag der mundlic hen Prufung: 11. April 2008Referent: Prof. Dr. Andreas FrommerKoreferent: Prof. Dr. Bruno LangDiese Dissertation kann wie folgt zitiert werden: urn:nbn:de:hbz:468-20090849 [http://nbn-resolving.de/urn/resolver.pl?urn=urn%3Anbn%3Ade%3Ahbz%3A468-20090849] AbstractThe task of solving the stationary Schr odinger equation is a longstanding and enormouschallenge in many important areas of natural sciences. As explicit symbolic solutions ofthe operator eigenvalue problem are only attainable in very rare cases, one mostly hasto resort to numerical techniques, especially to methods for giant Hermitian eigenvalueproblems. In this thesis we are concerned with the speci c case of triatomic moleculesthat exhibit the so called Double-Renner e ect. To begin with, we explain the originand the theoretical background of the abstract Schr odinger problem and we discuss vi-able techniques for the transition to suitable nite dimensional Hermitian matrices thatapproximate the original Hamiltonian in a reasonable fashion, and thus, make it acces-sible for a numerical treatment.

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Publié par
Publié le 01 janvier 2008
Nombre de lectures 12
Langue English
Poids de l'ouvrage 7 Mo

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