A reliable and efficient resonance theory based on analysis of DFT wave functions
Due to methodological difficulties and limitations of applicability, a quantitative bonding analysis based on the theory of resonance is presently not as convenient and popular as that based on the molecular orbital (MO) methods. Here, we propose an efficient quantitative resonance theory by expandi...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP Jg. 23; H. 3; S. 2331 |
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| 1. Verfasser: | |
| Format: | Journal Article |
| Sprache: | Englisch |
| Veröffentlicht: |
England
28.01.2021
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| ISSN: | 1463-9084, 1463-9084 |
| Online-Zugang: | Weitere Angaben |
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