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  CALCULATED PHOTOELECTRON SPECTRA OF SINGLET AND TRIPLET METHYLENE

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.

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 Creators:
Hase, H. L.1, Author
Lauer, G.1, Author
Schulte, K.-W.1, Author
Schweig, A.1, Author
Thiel, Walter1, Author           
Affiliations:
1Fachbereich Physikalische Chemie der Universität, D-3550 Marburg, Federal Republic of Germany, ou_persistent22              

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 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.

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Language(s): eng - English
 Dates: 1977-11-192001-12-171978-03-15
 Publication Status: Issued
 Pages: 4
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/0009-2614(78)85269-5
 Degree: -

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Title: Chemical Physics Letters
  Other : Chem. Phys. Lett.
Source Genre: Journal
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Publ. Info: Amsterdam : North-Holland
Pages: - Volume / Issue: 54 (3) Sequence Number: - Start / End Page: 494 - 497 Identifier: ISSN: 0009-2614
CoNE: https://pure.mpg.de/cone/journals/resource/954925389241