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A Density Matrix Renormalization Group Study of the Low‐Lying Excited States of a Molybdenum Carbonyl‐Nitrosyl Complex
A density matrix renormalization group‐self consistent field (DMRG‐SCF) study has been carried out to calculate the low‐lying excited states of CpMo(CO)(2)NO, a molybdenum complex containing NO and CO ligands. In order to automatically select an appropriate active space, a novel procedure employing...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley and Sons Inc.
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9292996/ https://www.ncbi.nlm.nih.gov/pubmed/34495578 http://dx.doi.org/10.1002/cphc.202100549 |