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.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry 99 (1995): 12773, doi:10.1021/j100034a014. Copyright 1995 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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