A nonadiabatic lower bound calculation of H 2 + and D 2 + |
| |
| Authors: | Heinz Kleindienst Dirk Hoppe |
| |
| Affiliation: | (1) Institut für Physikalische Chemie, Lehrstuhl I, UniversitÄt Düsseldorf, UniversitÄtsstrasse 26.43, D-4000 Düsseldorf 1, Federal Republic of Germany |
| |
| Abstract: | Accurate nonadiabatic lower and upper bounds for groundstate energies of H2+and D2+are calculated with the linearized method of variance minimization. The results in a.u. are –0.597139063<E0(H2+)<–0.597138994 –0.598788775<E0(D2+)<–0.598778738 i.e. the values are determined with an absolute error smaller than 0.02 cm–1 for H2+and 0.01 cm–1 for D2+. |
| |
| Keywords: | Eigenvalue problems |
| 本文献已被 SpringerLink 等数据库收录！ |
