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1
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0004240372
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Oxford Univ. Press, Oxford, ed. 3
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R. P. Wayne, Chemistry of Atmospheres (Oxford Univ. Press, Oxford, ed. 3, 2000), pp. 50-58.
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(2000)
Chemistry of Atmospheres
, pp. 50-58
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Wayne, R.P.1
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3
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0001209112
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W. Cencek, J. Rychlewski, R. Jaquet, W. Kutzelnigg, J. Chem. Phys. 108, 2831 (1998).
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(1998)
J. Chem. Phys.
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, pp. 2831
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Cencek, W.1
Rychlewski, J.2
Jaquet, R.3
Kutzelnigg, W.4
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9
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0348112836
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note
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The internally contracted MRCI model was used with orbitals that were determined with a Multi-Configuration Self Consistent Field (MC-SCF) scheme and the reference configurations of Partridge and Schwenke (5).
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10
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1542303125
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is a package of ab initio programs designed by H.-J. Werner and P. J. Knowles
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MOLPRO (version 2002.1) is a package of ab initio programs designed by H.-J. Werner and P. J. Knowles.
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MOLPRO (Version 2002.1)
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11
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0011993973
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W. Klopper, K. L. Bak, P. Jorgensen, J. Olsen, T. Helgaker, J. Phys. B 32, R103 (1999).
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(1999)
J. Phys. B
, vol.32
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Klopper, W.1
Bak, K.L.2
Jorgensen, P.3
Olsen, J.4
Helgaker, T.5
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13
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0347482746
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note
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The n = 3 and n = 4 basis sets are conventionally denoted as "aug-cc-pVTZ" and "aug-cc-pVQZ," respectively.
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14
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0000724478
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T. Helgaker, W. Klopper, H. Koch, J. Noga, J. Chem. Phys. 106, 9639 (1997).
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(1997)
J. Chem. Phys.
, vol.106
, pp. 9639
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Helgaker, T.1
Klopper, W.2
Koch, H.3
Noga, J.4
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15
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0001222210
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A. Halkier, T. Heigaker, P. Jørgensen, W. Klopper, J. Olsen, Chem. Phys. Lett. 302, 437 (1999).
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(1999)
Chem. Phys. Lett.
, vol.302
, pp. 437
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Halkier, A.1
Heigaker, T.2
Jørgensen, P.3
Klopper, W.4
Olsen, J.5
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16
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0346221649
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note
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MC-SCF energies were extrapolated with an exponential form (15), whereas a polynomial with n = 3 was used for the CI energies (14).
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17
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0348112833
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note
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Full CI calculations were performed with a double zeta plus polarization basis set.
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18
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0346852228
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note
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Our tests included basis sets up to appropriately augmented 6Z, significantly larger than those of Partridge and Schwenke (5).
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21
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0346852227
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G. Tarczay, A. G. Császár, W. Klopper, H. M. Quiney, Mol. Phys. 99, 1768 (2001).
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(2001)
Mol. Phys.
, vol.99
, pp. 1768
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Tarczay, G.1
Császár, A.G.2
Klopper, W.3
Quiney, H.M.4
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22
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0038683810
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erratum 312, 613 (1999)
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A. G. Császár, J. S. Kain, O. L. Polyansky, N. F. Zobov, J. Tennyson, Chem. Phys. Lett. 293, 317 (1998); erratum 312, 613 (1999).
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(1998)
Chem. Phys. Lett.
, vol.293
, pp. 317
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Császár, A.G.1
Kain, J.S.2
Polyansky, O.L.3
Zobov, N.F.4
Tennyson, J.5
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28
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0346221648
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note
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The BODC surface was computed with the aug-cc-pVTZ basis set. This surface agrees well with the Complete Active Space SCF (CASSCF) surface (29) computed with the same basis at low energy but not as well for the high stretching states. It remains unclear if this model is converged.
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30
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0036008156
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J. Tennyson, P. Barletta, M. A. Kostin, O. L. Polyansky, N. F. Zobov, Spectrochim. Acta A 58, 663 (2002).
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(2002)
Spectrochim. Acta A
, vol.58
, pp. 663
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Tennyson, J.1
Barletta, P.2
Kostin, M.A.3
Polyansky, O.L.4
Zobov, N.F.5
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31
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0346221647
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note
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The functional form used to fit the valence MRCI PES followed that of Partridge and Schwenke (5), but adjustment of the parameters representing the behavior at dissociation proved crucial for obtaining a satisfactory fit. Other surfaces were fitted with functional forms given previously (22, 24, 26, 29).
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32
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0347482744
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note
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The most accurate empirical determinations of the equilibrium geometry of water rely on spectroscopically determined potentials (37). Our present ab initio geometry parameters agree, to within our quoted error bars, with the best of these (5).
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34
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0035538402
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J. Tennyson, N. F. Zobov, R. Williamson, O. L Polyansky, P. F. Bernath, J. Phys. Chem. Ref. Data 30, 735 (2001).
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(2001)
J. Phys. Chem. Ref. Data
, vol.30
, pp. 735
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Tennyson, J.1
Zobov, N.F.2
Williamson, R.3
Polyansky, O.L.4
Bernath, P.F.5
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36
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0037047584
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A. Callegari et al, Science 297, 993 (2002).
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(2002)
Science
, vol.297
, pp. 993
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Callegari, A.1
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37
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0346852226
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private communication
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K. Kutchitsu, private communication.
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Kutchitsu, K.1
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38
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0348112830
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note
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These calculations used the a 512 processor Origin3000 machine "Green" run by the Computer Services for Academic Research (CSAR) at the University of Manchester; we thank the staff members at CSAR for their help. We also thank the U.K. Engineering and Physical Science Research Council, the U.K. Natural Environment Research Council, the Royal Society, the British Council, the INTAS foundation, the Scientific Research Fund of Hungary (grant OTKA T033074), and the Russian Fund for Fundamental Studies, who supported this project.
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