Molecular orbital models of AM1 and PM3 multi-ring silica clusters and their infrared spectra

Physics and Chemistry of Glasses

Volumn 39, Issue 5, 1998, Pages 301-304

  West, J K ^a   West, D J ^a   Hench, L L ^b  

^a University of Florida   (United States)

^b IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0009933607     PISSN: 00319090     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (13)

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2. Hench, L. L., Wilson, M. J R., Balaban, C. & Nogues, J. L. Sol-gel processing of large silica optics. In Ultrastructure processing of advanced materials. 1992. Edited by D. R Uhlmann & D. R. Ulrich. John Wiley, New York. P 159.
3. West, J K. & Hench, L. L. A PM3 molecular orbital model of silica rings and their vibrational spectra. J Non-Cryst Solids, 1994, 180, 11-16.
4. Taipau Chia, West, J. K. & Hench, L. L A molecular orbital model of gel-silica infrared spectra. In Better ceramics through chemistry VI. Edited by A. K. Cheetham, C. J. Brinker, M. L. Mecartney & C. Sanchez. Vol 346. 1994. Materials Research Society, Pittsburgh, PA. Pp 727-32.
5. West, J K. & Hench, L L. Molecular orbital models of silica ringsand their vibrational spectra J Am Ceram Soc., 1995, 78 (4), 1093-6
6. Dewar, M. J. S., Zoebisch, E. G., Healy, E. F. & Stewart, J. P AM1: a new general purpose quantum mechanical molecular model. J Am. Chem Soc., 1985, 107, 3902-9.
7. Dewar, M. J S. & Jie, C. Organometallics. J. Am Chem Soc., 1987, 6, 1486-90.
8. Stewart, J J. P. Optimization of parameters for semiempirical methods. Part 1. Methods. J. Comput Chem . 1989, 10 (2), 209-21.
9. Stewart, J. J. P. Reply to Comments on a comparison of AM 1 withrecently developed PM3 method. J Comput Chem . 1990, 11 (4), 543
10. ZINDO Version 3 0, CAChe Scientific, Inc., Beaverton, OR.
11. MOPAC Version 6.1, CAChe Scientific, Inc., Beaverton, OR.
12. Zerner, M. C. Semi-empirical molecular orbital methods. In Review of computational chemistry II. 1991 Edited by K. B Lipkowitz & D. B. Boyd. VCH Publishing, New York. Pp 313-66
13. Pople, J. A. & Beavendge, D L Approximate molecular orbital theory. 1970 McGraw-Hill Book Company, New York.