Relativity and Electron Correlation in Chemistry

Lucas Visscher

Relativity and Electron Correlation in Chemistry

Lucas Visscher

Research output: Thesis › Thesis fully internal (DIV)

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Abstract

In this thesis we describe a method for relativistic quantum mechanical calculations on molecules. We obtain relativistic zero order wave functions by the use of the Dirac-Fock method and improve these by relativistic Configuration Interaction. This opens the way for an accurate ab initio treatment of both relativity and electron correlation in molecules or clusters that contain one or more heavy nuclei. ... Zie: Summary

Original language	English
Qualification	Doctor of Philosophy
Supervisors/Advisors	Nieuwpoort, Willem, Supervisor
Publisher	s.n.
Publication status	Published - 1993

Keywords

Relativistische benadering
roefschriften (vorm)
Dirac-vergelijking, Configuratie-interactie, Elektroncorrela
kwantumchemie, chemische binding

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visscher0001.PDFFinal publisher's version, 1.48 MB

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@phdthesis{64d6cc9714034aba95a1172e0c9df915,

title = "Relativity and Electron Correlation in Chemistry",

abstract = "In this thesis we describe a method for relativistic quantum mechanical calculations on molecules. We obtain relativistic zero order wave functions by the use of the Dirac-Fock method and improve these by relativistic Configuration Interaction. This opens the way for an accurate ab initio treatment of both relativity and electron correlation in molecules or clusters that contain one or more heavy nuclei. ... Zie: Summary",

keywords = "Relativistische benadering, roefschriften (vorm), Dirac-vergelijking, Configuratie-interactie, Elektroncorrela, kwantumchemie, chemische binding",

author = "Lucas Visscher",

note = "date_submitted:2008 Rights: University of Groningen",

year = "1993",

language = "English",

publisher = "s.n.",

}

TY - THES

T1 - Relativity and Electron Correlation in Chemistry

AU - Visscher, Lucas

N1 - date_submitted:2008 Rights: University of Groningen

PY - 1993

Y1 - 1993

N2 - In this thesis we describe a method for relativistic quantum mechanical calculations on molecules. We obtain relativistic zero order wave functions by the use of the Dirac-Fock method and improve these by relativistic Configuration Interaction. This opens the way for an accurate ab initio treatment of both relativity and electron correlation in molecules or clusters that contain one or more heavy nuclei. ... Zie: Summary

AB - In this thesis we describe a method for relativistic quantum mechanical calculations on molecules. We obtain relativistic zero order wave functions by the use of the Dirac-Fock method and improve these by relativistic Configuration Interaction. This opens the way for an accurate ab initio treatment of both relativity and electron correlation in molecules or clusters that contain one or more heavy nuclei. ... Zie: Summary

KW - Relativistische benadering

KW - roefschriften (vorm)

KW - Dirac-vergelijking, Configuratie-interactie, Elektroncorrela

KW - kwantumchemie, chemische binding

M3 - Thesis fully internal (DIV)

PB - s.n.

ER -