Abstract
Spectroscopic constants for the ground states of the first row transition metal monoxides and iron monohydride have been determined from SCF and CI(SD) calculations using energy-adjusted ab initio pseudopotentials representing the Ne-like X(Z−10)+ cores of the transition metals. For iron monoxide and iron monohydride excited states have also been investigated and electron affinities have been determined.
Keywords
PseudopotentialTransition metalAb initioExcited stateAtomic physicsChemistryAb initio quantum chemistry methodsDiatomic moleculeMetalCarbon monoxideComputational chemistryPhysical chemistryPhysicsMoleculeCatalysis
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Publication Info
- Year
- 1987
- Type
- article
- Volume
- 86
- Issue
- 4
- Pages
- 2123-2131
- Citations
- 181
- Access
- Closed
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Cite This
Michael Dolg,
Ulrich Wedig,
H. Stoll
et al.
(1987).
<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> pseudopotential study of the first row transition metal monoxides and iron monohydride.
The Journal of Chemical Physics
, 86
(4)
, 2123-2131.
https://doi.org/10.1063/1.452110
Identifiers
- DOI
- 10.1063/1.452110