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cfour, coupled-cluster techniques for computational chemistry, a quantum-chemical program package by J. F. Stanton, J. Gauss, E. M. Harding, P. G. Szalay with contributions from A. A. Auer, R. J. Bartlett, U. Benedikt, C. Berger, D. E. Bernholdt, Y. J. Bomble, L. Cheng, O. Christiansen, M. Heckert, O. Heun, C. Huber, T.-C. Jagau, D. Jonsson, J. Jusélius, K. Klein, W. J. Lauderdale, D. A. Matthews, T. Metzroth, L. A. Mück, D. P. ONeill, D. R. Price, E. Prochnow, C. Puzzarini, K. Ruud, F. Schiffmann, W. Schwalbach, S. Stopkowicz, A. Tajti, J. Vázquez, F. Wang, J. D. Watts, and the integral packages molecule (J. Almlöf and P. R. Taylor), props (P. R. Taylor), abacus (T. Helgaker, H. J. Aa. Jensen, P. Jorgensen, and J. Olsen), and ecp routines by A. V. Mitin and C. van Wüllen. For the current version, see http://www.cfour.de.
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Stanton, J.F.1
Gauss, J.2
Harding, E.M.3
Szalay, P.G.4
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72
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84861689279
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2 distance playing the dominant role.
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2 distance playing the dominant role.
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73
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0032540684
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10.1021/ja9727169
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A. M. Mebel, W. M. Jackson, A. H. H. Chang, and S. H. Lin, J. Am. Chem. Soc. 120, 5751 (1998). 10.1021/ja9727169
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(1998)
J. Am. Chem. Soc.
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, pp. 5751
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Mebel, A.M.1
Jackson, W.M.2
Chang, A.H.H.3
Lin, S.H.4
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74
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70349232650
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10.1039/b901765h
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B. Noller, M. Margraf, C. Schröter, T. Schultz, and I. Fischer, Phys. Chem. Chem. Phys. 11, 5353 (2009). 10.1039/b901765h
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(2009)
Phys. Chem. Chem. Phys.
, vol.11
, pp. 5353
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Noller, B.1
Margraf, M.2
Schröter, C.3
Schultz, T.4
Fischer, I.5
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75
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84861665115
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3) which would be between them-is easily explained by the geometry shifts that occur upon electron detachment from the anion (see Tables).
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3) which would be between them-is easily explained by the geometry shifts that occur upon electron detachment from the anion (see Tables).
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76
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84861689281
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5 level.
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5 level.
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77
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84861671246
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1 state.
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1 state.
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78
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84861711897
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2 state, and its magnitude is actually quite similar to that obtained in the model Hamiltonian calculations.
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2 state, and its magnitude is actually quite similar to that obtained in the model Hamiltonian calculations.
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79
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84861671250
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6
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9 is the observed feature.
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80
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84861671249
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2 state in the near-threshold region.
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2 state in the near-threshold region.
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81
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84861689280
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The stick spectrum and convoluted spectral profile make the assumption that the photodetachment cross sections for the two states are equal. However, when the results of the model calculation for the photodetachment cross section discussed in Ref. are taken into account, agreement between the experiment and the spectral simulation improves.
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The stick spectrum and convoluted spectral profile make the assumption that the photodetachment cross sections for the two states are equal. However, when the results of the model calculation for the photodetachment cross section discussed in Ref. are taken into account, agreement between the experiment and the spectral simulation improves.
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82
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84861689282
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2 level is heavily split by the vibronic interaction with its intensity spread out over a range of energy that takes away what would otherwise be a conspicuous peak.
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2 level is heavily split by the vibronic interaction with its intensity spread out over a range of energy that takes away what would otherwise be a conspicuous peak.
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83
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84861671252
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2 state.
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2 state.
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84
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84861711900
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1 states.
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1 states.
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85
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84861671248
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1 state, so that one expects further augmentation to narrow the gayet more
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-1, a magnitude that is broadly consistent with that applied to the Hamiltonian to best reproduce the experimental spectrum in this region.
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86
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0002644438
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2C=C:), but this species isomerizes to acetylene on a picosecond time scale [see, ] and is consequently not a realistic candidate for interstellar observation. 10.1063/1.457415
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2C=C:), but this species isomerizes to acetylene on a picosecond time scale [see K. M. Ervin, J. Ho, and W. C. Lineberger, J. Chem. Phys. 91, 5974 (1989)] and is consequently not a realistic candidate for interstellar observation. 10.1063/1.457415
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(1989)
J. Chem. Phys.
, vol.91
, pp. 5974
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Ervin, K.M.1
Ho, J.2
Lineberger, W.C.3
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87
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0141797051
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10.1038/269130a0
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A. E. Douglas, Nature (London) 269, 130 (1977). 10.1038/269130a0
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(1977)
Nature (London)
, vol.269
, pp. 130
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Douglas, A.E.1
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90
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33745198505
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10.1016/j.jms.2006.03.009
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P. J. Sarre, J. Mol. Spectrosc. 238, 1 (2006). 10.1016/j.jms.2006.03.009
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J. Mol. Spectrosc.
, vol.238
, pp. 1
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Sarre, P.J.1
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91
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77950388984
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10.1051/0004-6361/201014019
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H. Linnartz, N. Wehres, H. Van Winckel, G. A.H. Walker, D. A. Bohlender, A. G. G. M. Tielens, T. Motylewski, and J. P. Maier, Astron. Astrophys. 511, L3 (2010). 10.1051/0004-6361/201014019
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Astron. Astrophys.
, vol.511
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Linnartz, H.1
Wehres, N.2
Van Winckel, H.3
Walker, G.A.H.4
Bohlender, D.A.5
Tielens, A.G.G.M.6
Motylewski, T.7
Maier, J.P.8
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92
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0000653782
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10.1063/1.432404
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K. J. Reed, A. H. Zimmerman, H. C. Andersen, and J. I. Brauman, J. Chem. Phys. 64, 1368 (1976). 10.1063/1.432404
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J. Chem. Phys.
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Reed, K.J.1
Zimmerman, A.H.2
Andersen, H.C.3
Brauman, J.I.4
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