Molecular orbital calculation of structures and spin densities of AsCl3− and AsF3− |
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| Authors: | PK Mehrotra J Chandrasekhar S Subramanian PT Manoharan |
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| Institution: | Structural Chemistry Group, Department of Chemistry, Indian Institute of Technology, Madras-600036, India |
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| Abstract: | Molecular orbital calculations were performed using the LCAO MO iterative extended Hückel procedure on the 27 valence electron species AsF3? and AsC3?. It was found that theory predicts the shape and unpaired spin-density distribution fairly well. The method is potentially useful especially since optimally parametrised CNDO and INDO techniques have not been developed to include the III or IV row elements of the periodic Table. |
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