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:
Electronic state calculations for the ions H4+ (with symmetries D4 and C2v) and H+5 (with symmetries D5 and D2d) are made using the valence-bond method. All the configurations obtained from the given set of 1s-functions of Slater type are taken into account. Space functions are used throughout the computation (“spin-free quantum chemistry”). Preliminary quasidiagonalization of the secular equation is implemented by the construction of the multiplet eigenfunctions 2S+1Γ(α) from the initial variational functions. The results of the calculations are as follows: the ion H+4 is unstable, the ion H+5 is stable with equilibrium nuclear conformation of symmetry D2d and with the energy of dissociation into H+3 and H2 near 4 eV.
Zusätzliches Material:
7 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560050607
