ROS Theses Repository

View Item 
  •   ROS Home
  • Engineering & Physical Sciences
  • Doctoral Theses (Engineering & Physical Sciences)
  • View Item
  •   ROS Home
  • Engineering & Physical Sciences
  • Doctoral Theses (Engineering & Physical Sciences)
  • View Item
  •   ROS Home
  • Engineering & Physical Sciences
  • Doctoral Theses (Engineering & Physical Sciences)
  • View Item
  • Admin
JavaScript is disabled for your browser. Some features of this site may not work without it.

Proton transfer, electron binding and electronegativity in ammonium-containing systems

View/Open
WhitesideA_0912_eps.pdf (3.302Mb)
Date
2012-09
Author
Whiteside, Alexander
Metadata
Show full item record
Abstract
Using modern electronic structure methods, the ammonia-hydrogen halide complexes and their anions are characterised to determine the number, type, and properties of their minima, and their electron binding energies. Methodological issues of determining the potential energy surfaces of reactive monomers are addressed in the course of this investigation. The energetic origins of the hydrogen-bonded minima are determined by evaluation of the one-body and two-body terms composing the total energy of the complexes, and a rationale for the drive to proton transfer is presented. It is concluded that the systems have qualitatively similar potential surfaces, and that the balance of the one-body and two-body forces determines the number and depth of minima, while the electron acts as a perturbing agent on the one- or two-body energy, depending upon the nature of the minimum encountered. The halogen-bonded structures of ammonia-hydrogen bromide, iodide, and astatide complexes are shown to be stable, and one may perhaps bind an electron. The concept of the ammonium radical as a pseudo-atom is presented and tested. It is found to show competing pseudo-atomic and molecular properties.
URI
http://hdl.handle.net/10399/2578
Collections
  • Doctoral Theses (Engineering & Physical Sciences)

Browse

All of ROSCommunities & CollectionsBy Issue DateAuthorsTitlesThis CollectionBy Issue DateAuthorsTitles

ROS Administrator

LoginRegister
©Heriot-Watt University, Edinburgh, Scotland, UK EH14 4AS.

Maintained by the Library
Tel: +44 (0)131 451 3577
Library Email: libhelp@hw.ac.uk
ROS Email: open.access@hw.ac.uk

Scottish registered charity number: SC000278

  • About
  • Copyright
  • Accessibility
  • Policies
  • Privacy & Cookies
  • Feedback
AboutCopyright
AccessibilityPolicies
Privacy & Cookies
Feedback
 
©Heriot-Watt University, Edinburgh, Scotland, UK EH14 4AS.

Maintained by the Library
Tel: +44 (0)131 451 3577
Library Email: libhelp@hw.ac.uk
ROS Email: open.access@hw.ac.uk

Scottish registered charity number: SC000278

  • About
  • Copyright
  • Accessibility
  • Policies
  • Privacy & Cookies
  • Feedback
AboutCopyright
AccessibilityPolicies
Privacy & Cookies
Feedback