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The role of d orbitals in tetrahedral hybrid orbitals of oxy-ions

✍ Scribed by Cao Yang

Publisher
John Wiley and Sons
Year
1985
Tongue
English
Weight
333 KB
Volume
28
Category
Article
ISSN
0020-7608

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A supplementary darbital exponent for selenium, to be implemented with 3-21G type basis sets. is optlrnized for energy (0~ = 0.45) and for geometry ((Y = 0.50) for the molecule H$%O. The recommended exponent (a = 0.45) is tested by performing geometry optlmizations on S%, HzSe, SeO2, FzSeO and SeF4.