Drama

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By Heather Marie Netzloff; Ames Laboratory.; United States. Dept. of Energy. Office of Science.; United States. Dept. of Energy. Office of Scientific and Technical Information

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2001,40, 416, and references cited therein. (30) Bondi, A. J. Phys. Chent. 1964, 68,441. (31) Jenkins, H. D. B. private communication. (32) (a) Hammed, A. ; Klapoetke, T. M. ; Schwerdtfeger, P. ; Goto, N. J, Anz. Chenz. 1987,109,3234. (33) GmeIin Handbook, F Suppl. Vol. 385, 1986. , F. D. , Sept. H. Inorg, Clzenz. B. J. Chent. Phys. 1963. ; Overend, J. Specfmchin2. Acta 1966,22, 689. (35) Christe, K. ; Sheehy, 6. ; Bau, R. J. Anz. Chent. 2001, 123,6338. 29 Table 1. Energies (hartrees), zero point energy (ZPE) corrections, and relative energies (kcaYmo1) for ion pair, separated ions, and separated neutrals (reference = ion pair).

Activation energies (kcatVmo1) for isomerization and decomposition reactions. bBasisset = aug-cc-pVDZ. 'Basis set = aug-cc-pVDZ, dIncludes ZPE correction. 35 Table 7. Vibrational frequencies and corresponding IR intensities for FN, isomers and transition states in the isomerizatioddecomposition PES surfaces (MP2/6-31+G(d)). Frequencies, ern-' (IR intensities. 832) TS 14 493 i, 115,307,391,423,456,516,701,898,1120,1901,2311 823 i, 115,159,328,335,442,591,699,807, 1206,1550, 1993 TS4p 109 i, 204,310,446,500,611,724,806,864-,1230,1538,2409 TS42 TS2p 728 i, 86,125,242,265,444,581,706,823,1111,1505,2046 Molecule 36 Table 8.

2001,40, 416, and references cited therein. (30) Bondi, A. J. Phys. Chent. 1964, 68,441. (31) Jenkins, H. D. B. private communication. (32) (a) Hammed, A. ; Klapoetke, T. M. ; Schwerdtfeger, P. ; Goto, N. J, Anz. Chenz. 1987,109,3234. (33) GmeIin Handbook, F Suppl. Vol. 385, 1986. , F. D. , Sept. H. Inorg, Clzenz. B. J. Chent. Phys. 1963. ; Overend, J. Specfmchin2. Acta 1966,22, 689. (35) Christe, K. ; Sheehy, 6. ; Bau, R. J. Anz. Chent. 2001, 123,6338. 29 Table 1. Energies (hartrees), zero point energy (ZPE) corrections, and relative energies (kcaYmo1) for ion pair, separated ions, and separated neutrals (reference = ion pair).

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