Cookies Policy
X

This site uses cookies. By continuing to browse the site you are agreeing to our use of cookies.

I accept this policy

Find out more here

Positional Isotope Effect for the Water Tetramer

No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The full text of this article is not currently available.

Brill’s MyBook program is exclusively available on BrillOnline Books and Journals. Students and scholars affiliated with an institution that has purchased a Brill E-Book on the BrillOnline platform automatically have access to the MyBook option for the title(s) acquired by the Library. Brill MyBook is a print-on-demand paperback copy which is sold at a favorably uniform low price.

Access this article

+ Tax (if applicable)
Add to Favorites
You must be logged in to use this functionality

image of Computing Letters

Ab initio studies are carried out for the water tetramer with a single H replaced by D, (H2O)3(HDO). The isomer with D in a free position, H7DfO4, has ZPE 0.17 kcal/mol higher than the isomer with D in an H-bond, H7DbO4. The same ZPE difference is found for HbD7O4 vs HfD7O4. The difference may be large enough for a preference for H rather than D in a free position to be experimentally measurable. Exploration of the components of ZPE shows that the stretch component alone favors H7DfO4, but this is more than compensated by the bend and torsion components.

10.1163/157404005776611411
/content/journals/10.1163/157404005776611411
dcterms_title,pub_keyword,dcterms_description,pub_author
6
3
Loading
Loading

Full text loading...

/content/journals/10.1163/157404005776611411
Loading

Data & Media loading...

http://brill.metastore.ingenta.com/content/journals/10.1163/157404005776611411
Loading

Article metrics loading...

/content/journals/10.1163/157404005776611411
2005-12-01
2016-12-07

Sign-in

Can't access your account?
  • Tools

  • Add to Favorites
  • Printable version
  • Email this page
  • Subscribe to ToC alert
  • Get permissions
  • Recommend to your library

    You must fill out fields marked with: *

    Librarian details
    Your details
    Why are you recommending this title?
    Select reason:
     
    Computing Letters — Recommend this title to your library
  • Export citations
  • Key

  • Full access
  • Open Access
  • Partial/No accessInformation