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The energetical and structural properties of FeO+. An application of multireference perturbation theory

✍ Scribed by Andreas Fiedler; Jan Hrušák; Wolfram Koch; Helmut Schwarz

Book ID
103030198
Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
666 KB
Volume
211
Category
Article
ISSN
0009-2614

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✦ Synopsis

The FeO+ cation has been examined by using the following ab initio methods: (i) the single determinant oriented quadratic configuration interaction (QCISD ( T ) ) and coupled-cluster CCSD (T) approaches, (ii ) the multiconfiguration wavefunctionbased complete active space SCF/multircference CI (CAS-MRCI) method and complete active space/perturbation theory (CASPTZ). The effects of different basis sets and the inclusion of core electrons in the correlation treatment have been evaluated. The experimental bond energy is well reproduced by the CASPTZ calculations employing a large basis set. The 0. values calculated by the QCISD(T) method are almost identical to the CAS-MRCISD values, which in turn are slightly lower than those obtained with CASPTZ. The computer-time requirements for the different methods are compared.

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