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- W2063505823 abstract "Proper description of the ground electronic state of CH3NO2 is shown to require a multiconfiguration wavefunction and an extended basis set. Minimum basis set (STO-3G) RHF calculations incorrectly predict the triplet to be 0.48 eV lower in energy than the actual ground state singlet. Inclusion of a simple HOMO—LUMO CI for the singlet reverses the ordering of the states and yields a singlet—triplet energy difference of 1.54 eV favoring the singlet. A three configuration MCSCF calculation on the singlet further increases this value to 1.78 eV. Calculations with an STO-3-21G basis set correctly predict the ground state to be a singlet at all three levels of approximation, yielding singlet—triplet separation of 1.06 eV (RHF), 2.01 eV (CI), and 2.52 eV (MCSCF)." @default.
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- W2063505823 date "1984-03-01" @default.
- W2063505823 modified "2023-10-16" @default.
- W2063505823 title "The electronic structure of nitromethane A multiconfiguration self-consistent field study" @default.
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- W2063505823 doi "https://doi.org/10.1016/0166-1280(84)80098-6" @default.
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