Title of article :
Correlation consistent basis sets for indium
Author/Authors :
Bauschlicher، نويسنده , , Jr، نويسنده , , Charles W.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 1999
Pages :
5
From page :
446
To page :
450
Abstract :
Correlation consistent basis sets are developed for a 13-electron correlation treatment of indium (In) atom. The basis sets are used in all-electron and effective core potential (ECP) calculations. The atomization energies of InCl and InCl3 are used as a test of the basis set. The atomization energies are extrapolated to the complete basis set (CBS) limit. The all-electron and ECP CCSD(T) CBS atomization energies are in very good mutual agreement when the all-electron values are corrected for scalar relativistic effects, which is 15.1 kcal/mol for InCl3. The best computed atomization energies are in good agreement with experiment.
Journal title :
Chemical Physics Letters
Serial Year :
1999
Journal title :
Chemical Physics Letters
Record number :
1778125
Link To Document :
بازگشت