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  Multipole Analysis of MNDO Results

Thiel, W. (1980). Multipole Analysis of MNDO Results. Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 76, 302-308. doi:10.1039/F29807600302.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0029-03A7-B Version Permalink: https://hdl.handle.net/11858/00-001M-0000-0029-03A8-9
Genre: Journal Article

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Thiel, Walter1, Author           
Affiliations:
1Fachbereich Physikalische Chemie der Universität, D-3550 Marburg, Federal Republic of Germany, ou_persistent22              

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 Abstract: Different approximations for the two-centre integrals in semi-empirical molecular orbital (m.o.) theory are investigated. The inclusion of higher multipole interactions is shown to produce specific effects in the calculation of molecular properties which account for most of the qualitative differences between MNDO and MINDO/3 results.

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Language(s): eng - English
 Dates: 1979-06-251980
 Publication Status: Issued
 Pages: 7
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1039/F29807600302
 Degree: -

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Title: Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
  Abbreviation : J. Chem. Soc., Faraday Trans. 2
Source Genre: Journal
 Creator(s):
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Publ. Info: London : Royal Society of Chemistry
Pages: - Volume / Issue: 76 Sequence Number: - Start / End Page: 302 - 308 Identifier: ISSN: 0300-9238
CoNE: https://pure.mpg.de/cone/journals/resource/0300-9238