Semiempirical versusab initio calculations of molecular properties |
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| Authors: | Zvonimir B Maksić Krešimir Kovačević Andrea Moguš |
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| Institution: | (1) Theoretical Chemistry Group, Institute Rudjer Bo kovi , 41001 Zagreb, Yugoslavia;(2) Laboratory for High Temperature Materials, Institute Rudjer Bokovi, 41001 Zagreb, Yugoslavia |
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| Abstract: | A comparative study of the structural parameters in some strained spirohydrocarbons is presented. The theoretical values provided by the STO-3G, MINDO/3 and IMOA methods are in reasonable agreement with each other and with available experimental data offering thus a posteriori justification of the employed approximate schemes. |
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| Keywords: | Interatomic distances Bond angles Hybrid orbitals |
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