SCO trimers as high-energy materials? A density functional study

Journal of Molecular Modeling

Volumn 6, Issue 2, 2000, Pages 55-64

  Mayor López, María J ^a   Weber, Jacques ^a   Lüthi, Hans P ^a,b   Hegetschweiler, Kaspar ^c  

^a UNIVERSITY OF GENEVA   (Switzerland)

^b ETH ZURICH   (Switzerland)

^c SAARLAND UNIVERSITY   (Germany)

Author keywords

Activation energy; Cyclic trimers; Density functional; Fragmentation reaction

Indexed keywords

EID: 19944387678     PISSN: 16102940     EISSN: None     Source Type: Journal    
DOI: 10.1007/pl00010734     Document Type: Article

References (8)

1. Lewars, E. J. Mol. Struct. (THEOCHEM) 1995, 363, 1.
2. Bodor, N.; Huang, M.-J. Chem. Phys. Lett. 1992, 192, 386.
3. Pyykkö, P. Chem. Commun. 1999, 495.
4. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
5. Gaussian 94, Revision B.1, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A., Gaussian, Inc.: Pittsburgh PA, 1995.
6. rd ed., Wiley & Sons: New York, 1985.
7. a ed., Interamericana, McGraw-Hill: New York, 1986.
8. Verschoor, G. C. Nature 1964, 202, 1206.