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Ab initio calculations for some oxo-anions of chlorine, bromine and iodine

1993; Elsevier BV; Volume: 280; Issue: 1 Linguagem: Inglês

10.1016/0166-1280(93)87099-y

1872-7999

Christoph Oberle, Hans H. Eysel,

Advanced Chemical Physics Studies

For the XO−, XO−2 XO−3, and XO−4 ions of chlorine, bromine and iodine, ab initio calculations were performed at the SCF level, using an effective core potential basis set. The properties calculated include dipole moment, polarizability, force-constant matrix, dipole moment and polarizability derivatives with respect to vibrational symmetry coordinates.