Abstract
Quantum mechanical ab initio UHF, MP2, MC-SCF and DFT calculations with moderate Gaussian basis sets were performed for (MnX6, X = H 2O, F-, CN-, manganese octahedral complexes. The correct spin-state of the complexes was obtained only when the counter ions neutralizing the entire complexes were used in the modelling at the B3LYP level of theory.
Original language | English (US) |
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Pages (from-to) | 503-511 |
Number of pages | 9 |
Journal | International journal of molecular sciences |
Volume | 4 |
Issue number | 8-9 |
DOIs | |
State | Published - 2003 |
Keywords
- Ab Initio
- Density functional theory
- Manganese
- Spin-state
ASJC Scopus subject areas
- Catalysis
- Molecular Biology
- Spectroscopy
- Computer Science Applications
- Physical and Theoretical Chemistry
- Organic Chemistry
- Inorganic Chemistry