Abstract
For a closed-shell molecule, a connection is drawn between two recent models for molecular shapes, namely, those based on the second-order Jahn-Teller (SOJT) effect and the highest occupied molecular orbital (HOMO) postulate respectively. Two necessary and sufficient conditions are derived within the molecular orbital framework for the approximation inherent in the SOJT model to be valid. One of these conditions is akin to the HOMO postulate.
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References
Bader R F W 1962Can. J. Chem. 40 1164
Bartell L S 1968J. Chem. Educ. 45 754
Brown W B and Steiner E 1962J. Chem. Phys. 37 461
Coulson C A 1971Molec. Phys. 20 687
Deb B M 1974J. Am. Chem. Soc. 96 2030
Deb B M 1975aJ. Am. Chem. Soc. 97 1988
Deb B M 1975bJ. Chem. Educ. 52 314
Deb B M, Sen P N and Bose S K 1974J. Am. Chem. Soc. 96 2044
Deb B M, Bose S K and Sen P N 1976Indian J. Pure Appl. Phys. 14 444
Fukui K 1971Acc. Chem. Res. 4 57
Huzinaga S, McWilliams D and Cantu A A 1973Adv. Quantum Chem. 7 187
Pearson R G 1969J. Am. Chem. Soc. 91 1252, 4947
Pearson R G 1970J. Chem. Phys. 52 2167
Pearson R G 1971aChem. Phys. Lett. 10 31
Pearson R G 1971bAcc. Chem. Res. 4 152
Woodward R B and Hoffmann R 1969The conservation of orbital symmetry (London, New York: Academic Press)
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Bamzai, A.S., Deb, B.M. A link between the second-order Jahn-Teller effect and the highest occupied molecular orbital postulate for molecular shapes. Pramana - J Phys 11, 191–194 (1978). https://doi.org/10.1007/BF02846717
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DOI: https://doi.org/10.1007/BF02846717