ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
In this article, direct calculations of nonadiabatic NO expansions for the ground-state wave function of H2+ are given, as predicted by Bishop and Cheung. Two methods are presented, i.e., an analogon to the Ahlrichs/Driessler procedure and a gradient method, both originally developed to calculate natural orbitals for two-electron systems. © 1994 John Wiley & Sons, Inc.
Zusätzliches Material:
4 Tab.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560510103
Permalink