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Molpro 96.4 is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almlöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor and R. Lindh, 1996.
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The version for PC was compiled by A. A. Granovsky, Moscow State University
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The direct charge inversion of a cation to an anion is also referred to as double-charge-transfer (DCT) spectroscopy; for an example and further references, see R. P. Grant, F. M. Harris, S. R. Andrews, D. E. Parry, Int. J. Mass Spectrom. Ion Processes 1995, 142, 117
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3743135170
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note
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V, is negative because it refers to the formation of an anion from a cation, whereas the sum of EA and IE represents the reverse. Therefore, the signs of these values differ, but their totals are reasonably consistent.
-
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58
-
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3743082791
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-
note
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This time interval is estimated from the assumption of two collisions occurring within a single collision cell. Given a flight path of about 1 cm for the transient neutral molecule, we obtain a flight time of ca. 60 ns for 8 keV ions or 30 ns for one half-life.
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68
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3743151687
-
-
note
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+ -CO) = 1.8 eV was adopted from ref. [8b].
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-
-
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73
-
-
33645813968
-
-
For related approaches, see the following: c) J. C. Lorquet, B. Leyh-Nihant, J. Phys. Chem. 1988, 92, 4778; d) T. Baer, W. L. Hase, Unimolecular Reaction Dynamics, Oxford University Press, Oxford, 1996, pp. 316 ff.
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Lorquet, J.C.1
Leyh-Nihant, B.2
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74
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0004095411
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Oxford University Press, Oxford
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For related approaches, see the following: c) J. C. Lorquet, B. Leyh-Nihant, J. Phys. Chem. 1988, 92, 4778; d) T. Baer, W. L. Hase, Unimolecular Reaction Dynamics, Oxford University Press, Oxford, 1996, pp. 316 ff.
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Baer, T.1
Hase, W.L.2
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75
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0000343539
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For another example of the importance of this phenomenon, see W. Koch, G. Frenking, A. Gobbi, Chem. Phys. Lett. 1993, 203, 205.
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Koch, W.1
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76
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3743143878
-
-
note
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-1 above the minimum, even at much higher levels of theory.
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77
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0000033834
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0030048995
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81
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3743108323
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For examples of a conceptually suitable technique, see a) S. Wolf, G. Sommerer, S. Rutz, E. Schreiber, T. Leisner, L. Wöste, R. S. Berry, Phys. Rev. Lett. 1995, 75, 4177; b) D. W. Boo, Y. Ozaki, L. H. Andersen, W. C. Lineberger. J. Phys. Chem. A 1997, 101, 6688.
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Wöste, L.6
Berry, R.S.7
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82
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0031553038
-
-
For examples of a conceptually suitable technique, see a) S. Wolf, G. Sommerer, S. Rutz, E. Schreiber, T. Leisner, L. Wöste, R. S. Berry, Phys. Rev. Lett. 1995, 75, 4177; b) D. W. Boo, Y. Ozaki, L. H. Andersen, W. C. Lineberger. J. Phys. Chem. A 1997, 101, 6688.
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