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• W2024464720 abstract "Phosphorescence lifetimes have been calculated for the T1→S0(π*→n) transition in formaldehyde and some of its halogen substituents. The wavefunctions used were obtained by a charge self-consistent Wolfsberg—Helmholz method. The so-called n orbital on the oxygen atom is mixed with carbon and halogen p orbitals to a considerable extent. As a consequence, one-center terms on the halogens have to be considered in the evaluation of spin—orbit coupling matrix elements. The results indicate a considerable internal heavy-atom effect on the (π*→n) phosphorescence lifetimes of formaldehyde derivatives. The available experimental evidence agrees with this conclusion." @default.
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• W2024464720 date "1966-10-15" @default.
• W2024464720 modified "2023-09-23" @default.
• W2024464720 title "Semiempirical Molecular Orbital Calculations. II. The Nonbonding Orbital, the Electronic Spectrum, and the Spin—Orbit Coupling in X2CO Molecules" @default.
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• W2024464720 doi "https://doi.org/10.1063/1.1728025" @default.
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