English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

Anharmonic force fields from density functional theory

MPS-Authors
There are no MPG-Authors in the publication available
External Resource
No external resources are shared
Fulltext (restricted access)
There are currently no full texts shared for your IP range.
Fulltext (public)
There are no public fulltexts stored in PuRe
Supplementary Material (public)
There is no public supplementary material available
Citation

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.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0024-5CD2-A
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.