CALCULATED PHOTOELECTRON SPECTRA OF SINGLET AND TRIPLET METHYLENE

Hase, H. L.; Lauer, G.; Schulte, K.-W.; Schweig, A.; Thiel, Walter

doi:10.1016/0009-2614(78)85269-5

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CALCULATED PHOTOELECTRON SPECTRA OF SINGLET AND TRIPLET METHYLENE

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Hase, H. L., Lauer, G., Schulte, K.-W., Schweig, A., & Thiel, W. (1978). CALCULATED PHOTOELECTRON SPECTRA OF SINGLET AND TRIPLET METHYLENE. Chemical Physics Letters, 54(3), 494-497. doi:10.1016/0009-2614(78)85269-5.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0029-0202-7

Abstract

Vertical ionization potentials for singlet and triplet methylene are calculated by a CI perturbation method based on ab initio SCF molecular orbitals (6–31 G** basis). The shape and vibrational fine structure of the first photoelectron band are investigated using the MINDO/3 method. The computed singlet-triplet splitting for methylene is 16.4 kcal/mol, in reasonable agreement with the experimental value of 19.5 kcal/mol.