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  Analytical Second Derivatives for Effective Core Potentials

Breidung, J., Thiel, W., & Komornicki, A. (1988). Analytical Second Derivatives for Effective Core Potentials. Chemical Physics Letters, 153(1), 76-81. doi:10.1016/0009-2614(88)80135-0.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0028-DB04-3 Version Permalink: https://hdl.handle.net/11858/00-001M-0000-0028-DB05-1
Genre: Journal Article

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 Creators:
Breidung, Jürgen1, Author           
Thiel, Walter1, Author           
Komornicki, Andrew2, Author
Affiliations:
1Theoretische Chemie, Universität Wuppertal, D-5600 Wuppertal 1, Germany, ou_persistent22              
2Polyatomics Research Institute, 1101 San Antonio Road, Suite 420, Mountain View, CA 94043, USA, ou_persistent22              

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 Abstract: Analytical first and second derivatives for effective core potentials are reported. The computational implementation of the derivative formulas makes use of new integral routines which take advantage of the shell concept. Test calculations for H3SnBr and F3AsS demonstrate the efficiency of the analytical determination of harmonic force fields using effective core potentials. The spectroscopic constants of the unknown molecule F3AsS are predicted.

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Language(s): eng - English
 Dates: 1988-09-201988-07-271988-09-202001-11-131988-12-02
 Publication Status: Issued
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/0009-2614(88)80135-0
 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: 153 (1) Sequence Number: - Start / End Page: 76 - 81 Identifier: ISSN: 0009-2614
CoNE: https://pure.mpg.de/cone/journals/resource/954925389241