Computational studies of bond dissociation energies, ionization potentials, and heat of formation for NH and NH+. Are hybrid density functional theory methods as accurate as quadratic complete basis set and Gaussian-2 ab initio methods? |
| |
Authors: | Branko S Jursic |
| |
Institution: | (1) Department of Chemistry, University of New Orleans, New Orleans, LA 70148, USA, US |
| |
Abstract: | Ionization potentials, bond dissociation energies, and heat of formation for NH and NH+ molecular species as well as for their elements were computed with highly reliable quadratic complete basis set and Gaussian-2
ab initio methods. The results are compared with experimental results and the assurance of these ab initio approaches is assessed.
The same studies were also performed with three hybrid density functional methods (B3LYP, B3P86, and B3PW91) in combination
with variously sized basis sets. The computational results are discussed in light of density functional theory reliability
for exploring the potential energy of small polar molecular systems.
Received: 21 July 1997 / Accepted: 8 December 1997 |
| |
Keywords: | : Bond dissociation energies Ionization potentials Hybrid density functional theory |
本文献已被 SpringerLink 等数据库收录! |
|