Cage molecules containing elements of groups V and VI. I. Structure determinations using simulated annealing
- 15 February 1992
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 96 (4) , 2942-2950
- https://doi.org/10.1063/1.461991
Abstract
Density functional calculations with simulated annealing have been performed to determine the structures and relative stabilities of stable isomers of seven-membered molecules containing elements of groups V (phosphorus, arsenic) and VI (sulfur, selenium, and tellurium). Particular attention is focused on structures related to P4S3 and P2S5, including the families PnAs4−nS3−mSem and P4SnTe3−n. We show that the bonding trends in all these molecules can be understood in terms of transferable bond energies.Keywords
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