Gaussian Basis Sets for the Calculation of Some States of the Lanthanides

dc.creator	Librelon P.R.
dc.creator	Jorge F.E.
dc.date	2001
dc.date.accessioned	2013-05-30T00:58:15Z
dc.date.available	2013-05-30T00:58:15Z
dc.date.issued	2013-05-30
dc.identifier	http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332001000200027
dc.identifier	http://www.doaj.org/doaj?func=openurl&genre=article&issn=01039733&date=2001&volume=31&issue=2&spage=322
dc.identifier.uri	http://koha.mediu.edu.my:8181/jspui/handle/123456789/3216
dc.description	Highly accurate adapted Gaussian basis sets are used to study the ground and some excited states for the neutral atoms and also some corresponding 6s and 4f ionized states from Cs through Lu. Our total energies are compared with those calculated with a numerical Hartree-Fock method. The mean error of our energy results is equal to 0.74 mhartree. Our calculations reproduce the experimental trend to increase or to decrease the 6s and 4f ionization potentials with increasing atomic number, although they are respectively smaller and larger than the experimental values.
dc.publisher	Sociedade Brasileira de Física
dc.source	Brazilian Journal of Physics
dc.title	Gaussian Basis Sets for the Calculation of Some States of the Lanthanides

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