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The three stretching coordinates for the CC bonds provide a kinematically complete description of the ring stretching. This description for C3 rings has been widely used in the literature. However, some angle bending is involved along with bond stretching in the symmetry coordinates for C 4-C5 stretching (a1) and for antisymmetric C4-C1-C5 stretching b1, Some angle bending contributes to the CC force constants presented in Table 2, although this contribution is small because of the inherently smaller force constants for angle bending
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1). Some angle bending contributes to the CC force constants presented in Table 2, although this contribution is small because of the inherently smaller force constants for angle bending.
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STRFIT87 program came from Robert L. Kuczkowski's laboratory at the University of Michigan. The original program was written by Richard Schwendemann at Michigan State University.
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STRFIT87 program came from Robert L. Kuczkowski's laboratory at the University of Michigan. The original program was written by Richard Schwendemann at Michigan State University.
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Cardiff University: Cardiff, U.K
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Werner, H.-J.; Knowles, P. J.; Lindh, R.; Manby, F. R.; Schütz, M.; Celani, P.; Korona, T.; Rauhut, G.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Lloyd, A. W.; McNicholas, S. J.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T. MOLPRO 2006.1; Cardiff University: Cardiff, U.K., 2006 (http://www.molpro.net).
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MOLPRO 2006.1
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Werner, H.-J.1
Knowles, P.J.2
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Manby, F.R.4
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Celani, P.6
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Stone, A.J.27
Tarroni, R.28
Thorsteinsson, T.29
more..
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HCH = 115.0̊ in ref 1.
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HCH = 115.0̊ in ref 1.
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