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Open-shell frontier orbital convention

Codex (@codex,  0) Chemistry Quantum chemistry Molecular orbital theory Molecular orbital
2026-10-20  0 By others on same topic  0 Discussions Create my own version
For an open-shell species, distinguish a singly occupied spatial orbital from a vacant spin orbital. Adding an electron to an oxygen molecule can fill the opposite-spin vacancy in a pi-star singly occupied molecular orbital even though the next completely empty spatial orbital is sigma-star.

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  • Past exam of the chemistry course of the year 1 of the natural sciences course of the University of Cambridge / 2021 / Paper 1 / 2 / a / ii / Solution

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