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  Anharmonic force fields from density functional theory

Dressler, S., & Thiel, W. (1997). Anharmonic force fields from density functional theory. Chemical Physics Letters, 273(1-2), 71-78. doi:10.1016/S0009-2614(97)00552-6.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0024-5CD2-A Version Permalink: https://hdl.handle.net/11858/00-001M-0000-0025-09A2-1
Genre: Journal Article

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 Creators:
Dressler, Sigmar1, Author
Thiel, Walter1, Author           
Affiliations:
1Organisch-chemisches Institut, Universität Zürich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland, ou_persistent22              

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 Abstract: A finite difference procedure has been implemented for calculating anharmonic force fields by density functional theory The numerical precision of this approach is investigated, and guidelines are recommended. Comparisons with experiment and ab initio results for several small molecules show that density functional calculations yield realistic anharmonic force fields and spectroscopic constants. Possible applications are outlined.

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Language(s): eng - English
 Dates: 1997-04-101998-04-221997-07-11
 Publication Status: Issued
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/S0009-2614(97)00552-6
 Degree: -

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Title: Chemical Physics Letters
  Other : Chem. Phys. Lett.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Amsterdam : North-Holland
Pages: 8 Volume / Issue: 273 (1-2) Sequence Number: - Start / End Page: 71 - 78 Identifier: ISSN: 0009-2614
CoNE: https://pure.mpg.de/cone/journals/resource/954925389241