SCF LCAO MO calculations on ClO4−, HCl and ClF
1971; Elsevier BV; Volume: 11; Issue: 4 Linguagem: Inglês
10.1016/0009-2614(71)80386-x
ISSN1873-4448
Autores Tópico(s)Luminescence Properties of Advanced Materials
ResumoAb initio SCF MO calculations with gaussian-type orbitals have been performed on the perchlorate ion. The results correlate very well with those obtained from recent photoelectron spectra, and they have been compared to results computed using the scattered-wave method. The influence of chlorine 3d orbitals in ClO4− has been investigated, and calculations on the HCl and ClF systems have been used to discuss the polarization effect of the 3d orbitals in greater detail.
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