The barrier to linearity of water

Journal of Chemical Physics

Volumn 110, Issue 24, 1999, Pages 11971-11981

  Tarczay, György ^a   Császár, Attila G ^a   Klopper, Wim ^b,e   Szalay, Viktor ^c   Allen, Wesley D ^d   Schaefer III, Henry F ^d  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^b UNIVERSITY OF OSLO   (Norway)

^c INSTITUTE OF EXPERIMENTAL MEDICINE   (Hungary)

^d UNIVERSITY OF GEORGIA   (United States)

^e UTRECHT UNIVERSITY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001688132     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.479135     Document Type: Article

References (111)

1. N. F. Zobov, O. L. Polyansky, C. R. Le Sueur, and J. Tennyson, Chem. Phys. Lett. 260, 381 (1996).
2. O. L. Polyansky, P. Jensen, and J. Tennyson, J. Chem. Phys. 105, 6490 (1996).
3. A. G. Császár, J. S. Kain, O. L. Polyansky, N. F. Zobov, and J. Tennyson, Chem. Phys. Lett. 293, 317 (1998).
4. O. L. Polyansky, N. F. Zobov, S. Viti, J. Tennyson, P. F. Bernath, and L. Wallace, Science 277, 346 (1997).
5. J. H. Schryber, O. L. Polyansky, P. Jensen, and J. Tennyson, J. Mol. Spectrosc. 185, 234 (1997).
6. H. Partridge and D. W. Schwenke, J. Chem. Phys. 106, 4618 (1997).
7. G. J. Harris, S. Viti, H. Y. Mussa, and J. Tennyson, J. Chem. Phys. 109, 7197 (1998).
8. O. L. Polyansky, N. F. Zobov, J. Tennyson, J. A. Lotoski, and P. F. Bernath, J. Mol. Spectrosc. 184, 35 (1997).
9. O. N. Ulenikov and G. A. Ushakova, J. Mol. Spectrosc. 117, 195 (1986).
10. (a) L. Wallace, P. Bernath, W. Livingstone, K. Hinkle, J. Busler, B. Gou, and K. Zhang, Science 268, 1155 (1995);
11. (b) T. Oka, Science ibid. 277, 328 (1997).
12. T. Tsuji, Annu. Rev. Astron. Astrophys. 24, 89 (1986).
13. A. R. Hoy, I. M. Mills, and G. Strey, Mol. Phys. 24, 1265 (1972).
14. A. G. Császár and I. M. Mills, Spectrochim. Acta A 53, 1101 (1996).
15. G. S. Kedziora and I. Shavitt, J. Chem. Phys. 106, 8733 (1997).
16. S. Carter and N. C. Handy, J. Chem. Phys. 87, 4294 (1987).
17. (a) O. L. Polyansky, P. Jensen, and J. Tennyson, J. Chem. Phys. 101, 7651 (1994);
18. (b) C. D. Paulse and J. Tennyson, J. Mol. Spectrosc. 168, 271 (1994);
19. (c) O. L. Polyansky, N. F. Zobov, S. Viti, J. Tennyson, P. F. Bernath, and L. Wallace, J. Mol. Spectrosc. ibid. 186, 422 (1997).
20. P. Jensen, J. Mol. Spectrosc. 133, 438 (1989).
21. L. Halonen and T. Carrington, Jr., J. Chem. Phys. 88, 4171 (1988).
22. Z. Bačić, D. Watt, and J. C. Light, J. Chem. Phys. 89, 947 (1988).
23. R. J. Bartlett, S. J. Cole, G. D. Purvis, W. C. Ermler, H. C. Hsieh, and I. Shavitt, J. Chem. Phys. 87, 6579 (1987).
24. I. M. Mills, in Specialist Periodical Reports, Theoretical Chemistry, edited by R. N. Dixon (The Chemical Society, London, 1974), Vol. 1.
25. R. Beardsworth, P. R. Bunker, P. Jensen, and W. P. Kraemer, J. Mol. Spectrosc. 118, 50 (1986).
26. P. R. Bunker, P. Jensen, W. P. Kraemer, and R. Beardsworth, J. Chem. Phys. 85, 3724 (1986).
27. Y. Guan and C. R. Quade, J. Chem. Phys. 86, 4808 (1987).
28. G. J. Sexton and N. C. Handy, Mol. Phys. 51, 1321 (1984).
29. A. G. Császár, W. D. Allen, and H. F. Schaefer III, J. Chem. Phys. 108, 9751 (1998).
30. (a) F. Jensen, Chem. Phys. Lett. 261, 633 (1996);
31. (b) J. S. Lee, J. Phys. Chem. A 101, 8762 (1997).
32. (a) A. L. L. East and W. D. Allen, J. Chem. Phys. 99, 4638 (1993);
33. (b) W. D. Allen, A. L. L. East, and A. G. Császár, in Structures and Conformations of Non-Rigid Molecules, edited by J. Laane, M. Dakkouri, B. van der Veken, and H. Oberhammer (Kluwer, Dordrecht, 1993);
34. (c) B. D. Wladkowski, W. D. Allen, and J. I. Brauman, J. Phys. Chem. 98, 13532 (1994).
35. A. G. Császár, Anharmonic Molecular Force Fields, in The Encyclopedia of Computational Chemistry, edited by P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollmann, H. F. Schaefer III, and P. R. Schreiner (Wiley, Chichester, 1998).
36. J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, Int. J. Quantum Chem., Quantum Chem. Symp. 26, 897 (1992).
37. C. L. Janssen, E. T. Seidl, G. E. Scuseria, T. P. Hamilton, Y. Yamaguchi, R. B. Remington, Y. Xie, G. Vacek, C. D. Sherril, T. D. Crawford, J. T. Fermann, W. D. Allen, B. R. Brooks, G. B. Fitzgerald, D. J. Fox, J. F. Gaw, N. C. Handy, W. D. Laidig, T. J. Lee, R. M. Pitzer, J. E. Rice, P. Saxe, A. C. Scheiner, and H. F. Schaefer III, PSI 2.0.8, PSITECH Inc., Watkinsville, Georgia, 1994.
38. M. J. Frisch et al., GAUSSIAN 94, Revision B.2, Gaussian, Inc., Pittsburgh, Pennsylvania, 1995.
39. 12 energy, written by W. Klopper.
40. (a) DIRCCR12 program, written by J. Noga and W. Hopper;
41. (b) W. Klopper and J. Noga, J. Chem. Phys. 103, 6127 (1995).
42. 12 Dependent Wave Functions, in The Encyclopedia of Computational Chemistry, edited by P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteigen, P. A. Kollmann, H. F. Schaefer III, and P. R. Schreiner (Wiley, Chichester, 1998).
43. (a) C. C. J. Roothaan, Rev. Mod. Phys. 23, 69 (1951);
44. (b) W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory (Wiley-Interscience, New York, 1986).
45. (a) J. A. Pople, J. S. Binkley, and R. Seeger, Int. J. Quantum Chem., Symp. 10, 1 (1976);
46. (b) R. Krishnan, M. J. Frisch, and J. A. Pople, J. Chem. Phys. 72, 4244 (1980);
47. (c) K. Raghavachari, J. A. Pople, E. S. Replogle, and M. Head-Gordon, J. Phys. Chem. 94, 5579 (1990).
48. R. J. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1981).
49. (a) G. E. Scuseria, A. C. Scheiner, T. J. Lee, J. E. Rice, and H. F. Schaefer III, J. Chem. Phys. 86, 2881 (1987);
50. (b) A. C. Scheiner, G. E. Scuseria, J. E. Rice, T. J. Lee, and H. F. Schaefer III, J. Chem. Phys. ibid. 87, 5361 (1987).
51. (a) J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987);
52. (b) G. E. Scuseria and H. F. Schaefer III, Chem. Phys. Lett. 152, 382 (1988).
53. I. Shavitt, in Methods of Electronic Structure Theory, edited by H. F. Schaefer III (Plenum, New York, 1977).
54. (a) K. Raghavachari, G. W. Tracks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989);
55. (b) G. E. Scuseria and T. J. Lee, J. Chem. Phys. 93, 5851 (1990).
56. N. C. Handy, J. A. Pople, M. Head-Gordon, K. Raghavachari, and G. W. Tracks, Chem. Phys. Lett. 164, 185 (1989).
57. C. E. Dykstra, Chem. Phys. Lett. 45, 466 (1977).
58. (a) O. Goscinski, Int. J. Quantum Chem. 1, 769 (1967);
59. (b) N. C. Handy, P. J. Knowles, and K. Somasundram, Theor. Chim. Acta 68, 87 (1985);
60. (c) W. D. Laidig, G. Fitzgerald, and R. J. Bartlett, Chem. Phys. Lett. 113, 151 (1985).
61. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989);
62. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. ibid. 96, 6796 (1992);
63. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. ibid. 98, 1358 (1993);
64. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994);
65. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 103, 4572 (1995);
66. A. K. Wilson, T. v. Mourik, and T. H. Dunning, Jr., J. Mol. Struct., THEOCHEM 388, 339 (1997).
67. Program DETCI, written by C. D. Sherrill and M. L. Leininger.
68. (a) V. Bakken, T. Helgaker, W. Klopper, and K. Ruud, Mol. Phys. 96, 653 (1999);
69. (b) see Table IX of W. Klopper, J. Chem. Phys. 102, 6168 (1995).
70. Structure Data of Free Polyatomic Molecules, edited by K. Kuchitsu (Springer, Berlin, 1995), Vol. 23.
71. I. M. B. Nielsen, W. D. Allen, A. G. Császár, and H. F. Schaefer III, J. Chem. Phys. 107, 1195 (1997).
72. W. Klopper and W. Kutzelnigg, Chem. Phys. Lett. 134, 17 (1987).
73. J. Noga and W. Kutzelnigg, J. Chem. Phys. 101, 7738 (1994).
74. W. Klopper and J. Noga, J. Chem. Phys. 103, 6127 (1995).
75. R. J. Gdanitz, Chem. Phys. Lett. 210, 253 (1993).
76. R. Bukowski, B. Jeziorski, S. Rybak, and K. Szalewicz, J. Chem. Phys. 102, 888 (1995).
77. H. F. King, J. Chem. Phys. 46, 705 (1967).
78. J. Olsen, O. Christiansen, H. Koch, and P. Jørgensen, J. Chem. Phys. 105, 5082 (1996).
79. W. Kutzelnigg, Theor. Chim. Acta 68, 445 (1985).
80. D. Feller, J. Chem. Phys. 96, 6104 (1992);
81. D. Feller, J. Chem. Phys. 98, 7059 (1993).
82. T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997).
83. (a) C. Schwartz, Phys. Rev. 126, 1015 (1962);
84. (b) D. P. Carroll, H. J. Silverstone, and R. M. Metzger, J. Chem. Phys. 71, 4142 (1979).
85. R. N. Hill, J. Chem. Phys. 83, 1173 (1985).
86. A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, H. Koch, J. Olsen, and A. K. Wilson, Chem. Phys. Lett. 286, 243 (1998).
87. A. G. Császár, J. Phys. Chem. 98, 8823 (1994).
88. J. M. L. Martin and P. R. Taylor, Chem. Phys. Lett. 225, 473 (1994).
89. A. G. Császár and W. D. Allen, J. Chem. Phys. 104, 2746 (1996).
90. K. Balasubramanian, Relativistic Effects in Chemistry, Part A: Theory and Techniques (Wiley, New York, 1997).
91. W. Klopper, J. Comput. Chem. 18, 20 (1997).
92. H. M. Quiney, H. Skaane, and I. P. Grant, Chem. Phys. Lett. 290, 473 (1998).
93. N. C. Handy, Y. Yamaguchi, and H. F. Schaefer III, J. Chem. Phys. 84, 4481 (1986).
94. (a) J. K. G. Watson, J. Mol. Spectrosc. 41, 229 (1972);
95. (b) X-F. Zhou and P. Pulay, J. Comput. Chem. 10, 935 (1989);
96. (c) A. G. Császár, J. Phys. Chem. 96, 7898 (1992).
97. C. Lanczos, Applied Analysis (Prentice-Hall, Englewood Cliffs, 1956).
98. W. D. Allen and A. G. Császár, J. Chem. Phys. 98, 2983 (1993).
99. 2O the essential trends in %(s,p) character upon bending are retained.
100. H. A. Bent, Chem. Rev. 61, 275 (1961).
101. Z. Bačić and J. C. Light, J. Chem. Phys. 86, 3065 (1987).
102. (a) H. H. Nielsen, Rev. Mod. Phys. 23, 90 (1951);
103. (b) D. Papoušek and M. R. Aliev, Molecular Rotational-Vibrational Spectra (Elsevier, Amsterdam, 1982);
104. (c) D. A. Clabo, Jr., W. D. Allen, R. B. Remington, Y. Yamaguchi, and H. F. Schaefer III, Chem. Phys. 123, 187 (1988);
105. (d) W. D. Allen, Y. Yamaguchi, A. G. Császár, D. A. Clabo, Jr., R. S. Remington, and H. F. Schaefer, III, Chem. Phys. ibid. 145, 427 (1990).
106. (a) V. Szalay, J. Mol. Spectrosc. 128, 24 (1988);
107. J. Chem. Phys. 92, 3633 (1990).
108. INTDER is a set of programs written by W. D. Allen and co-workers which performs various vibrational analysis and higher-order nonlinear transformations among force field representations.
109. A. Willetts, J. F. Gaw, W. H. Green, Jr., and N. C. Handy, SPECTRO, a second-order rovibrational perturbation theory program, version 3.0, University Chemical Laboratory, Cambridge, United Kingdom, 1994.
110. (a) I. M. Mills and A. G. Robiette, Mol. Phys. 56, 743 (1985);
111. (b) R. G. Della Valle, Mol. Phys. ibid. 63, 611 (1988).