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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 38, 1979 - Issue 6
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Original Articles

A perturbation theory approach to relativistic calculations

II. Molecules

J.G. Snijders Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, Amsterdam, The Netherlands
,
E.J. Baerends Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, Amsterdam, The Netherlands
&
P. Ros Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, Amsterdam, The Netherlands
Pages 1909-1929 | Received 29 Jan 1979, Published online: 23 Aug 2006
 
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Abstract

The perturbative treatment of relativistic effects proposed in Part I of this series is extended to molecular systems within the framework of the analytical Hartree-Fock-Slater method using a numerical integral evaluation scheme. Applications of the theory are presented for the calculation of the photoelectron spectra of I2 and HgI2.

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