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(14) Matzinger, S.; Bally, T.; Bednarek, P. Manuscript in preparation.
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17
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33645952960
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The very efficient broadband photolysis of PDM in the UV does not lead to any quantity of 1 that is detectable by absorption spectroscopy
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The very efficient broadband photolysis of PDM in the UV does not lead to any quantity of 1 that is detectable by absorption spectroscopy.
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19
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0038910690
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33645918953
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Andersson, K.; Blomberg, M. R. A.; Fülscher, M. P.; Kellö, V.; Lindh, R.; Malmqvist, P.-Å.; Noga, J.; Olson, J.; Roos, B. O.; Sadlej, A.; Siegbahn, P. E. M.; Urban, M.; Widmark, P.-O. MOLCAS, Versions 3 and 4: University of Lund, Sweden, 1994.
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33645942056
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(24) McMahon, R. J., personal communication.
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26
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0021155363
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A similar analogy between the diphenylmethyl radical and diphenyl carbene has been pointed out previously: Hadel, L. M.; Platz, M. S.; Scaiano, J. C. J. Am. Chem. Soc. 1984, 196, 283.
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28
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33645946982
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All states of 1 and 2 are described correctly within the theoretical framework of this model, that is, the CASPT2 wave functions are described to 74-77% by the CASSCF reference wave functions
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All states of 1 and 2 are described correctly within the theoretical framework of this model, that is, the CASPT2 wave functions are described to 74-77% by the CASSCF reference wave functions.
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29
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0011538562
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0001005612
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32
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0012072623
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2 (Bunker, P. R.; Jensen, P.; Kraemer, W. P.; Beardsworth, R. J. Chem. Phys. 1986, 85, 3724).
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33
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33645907818
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note
-
6, where V is in hartree and x is the deviation of the angle from the equilibrium value (134°) in radians. A reduced mass of 1.179 amu was calculated from the B3LYP optimized structure after a treatment based on reduced moments of inertia (Mohr, W. University of Bern, Switzerland, private communication).
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34
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33645913511
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(34) The rest of the spectrum is only marginally affected by this (see Supporting Information).
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, vol.34
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