Campus Units
Chemistry
Document Type
Article
Publication Version
Published Version
Publication Date
8-1995
Journal or Book Title
Journal of Physical Chemistry
Volume
99
Issue
34
First Page
12773
Last Page
12780
DOI
10.1021/j100034a014
Abstract
The potential energy surfaces of ~- and P~- were investigated using ab initio electronic structure calculations. Additivity of correlation and basis set effects was used to estimate relative energies. The tetrahedral structures of N~- and P~- are predicted to be minima on the respective potential energy surfaces. Ab initio classical trajectory calculations were carried out in order to elucidate possible dissociation paths of tetrahedral ions. The dissociation barrier was estimated to be 32.5 kcaVmol for N~- and 5.5 kcaVmol for p~-. Ionization potentials for the tetrahedral structures of N~- and p~- were calculated to be 0.39 and 0.32 eV, respectively.
Copyright Owner
American Chemical Society
Copyright Date
1995
Language
en
File Format
application/pdf
Recommended Citation
Matsunaga, Nikita and Gordon, Mark S., "A Theoretical Study of NH4- and PH4-" (1995). Chemistry Publications. 296.
https://lib.dr.iastate.edu/chem_pubs/296
Comments
Reprinted (adapted) with permission from Journal of Physical Chemistry 99 (1995): 12773, doi:10.1021/j100034a014. Copyright 1995 American Chemical Society.