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- W2168389610 abstract "Multireference single and double substitution configuration interaction calculations have been carried out for the 1A″ and 3A″ states arising from the lowest n→π* excitation of formaldehyde. In order to provide a fundamental basis for the interpretation of Hund’s rule in a polyatomic molecule, vertical and adiabatic differences of the total energy and its components have been computed from the wave functions. For a vertical comparison of the two states near their equilibrium geometries, it is shown that electron–electron repulsion is less in the triplet state than in the singlet state, in contrast with the corresponding results for the 1B1 and 3B1 states of methylene. The nπ* states of formaldehyde provide the first example of a molecular system in which a vertical comparison reveals greater electron–electron repulsion in the singlet than in the triplet state. For the adiabatic comparison, the opposite occurs. The greater electron–electron repulsion in the triplet state is a consequence of its shorter equilibrium bonds lengths." @default.
- W2168389610 created "2016-06-24" @default.
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- W2168389610 date "1989-05-15" @default.
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- W2168389610 title "Hund’s rule and singlet–triplet energy differences for the lowest <i>n</i>π* states of formaldehyde, H<sub>2</sub>CO" @default.
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- W2168389610 doi "https://doi.org/10.1063/1.456418" @default.
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