Static hyperpolarizability of the water dimer and the interaction hyperpolarizability of two water molecules

Journal of Chemical Physics

Volumn 113, Issue 5, 2000, Pages 1813-1820

  Maroulis, George ^a  

^a UNIVERSITY OF PATRAS   (Greece)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; DIMERS; ELECTRIC PROPERTIES; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MOLECULES; PROBABILITY DENSITY FUNCTION; SET THEORY;

ELECTRIC DIPOLE MOMENT; HYPERPOLARIZABILITY; RIGID MONOMER GEOMETRY; SELF CONSISTENT FIELD;

WATER;

EID: 0034249847     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481985     Document Type: Article

References (82)

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26. Collision and Interaction induced Spectroscopy edited by G. C. Tabisz and M. N. Neuman (Kluwer, Dordrecht, 1995). See also the recent contributions by X. Li, M. H. Champagne, and K. L. C. Hunt, J. Chem. Phys. 109, 8416 (1998); T. Bancewicz, A. Elliasmine, J.-L. Godet, and Y. Le Duff, ibid. 108, 8084 (1998).
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41. E. W. Castner, Jr., Y. J. Chang, Y. C. Chu, and G. E. Walrafen, J. Chem. Phys. 102, 653 (1995); S. Palese, S. Mukamel, R. J. D. Miller, and W. T. Lotshaw, J. Phys. Chem. 100, 10380 (1996); S. Saito and I. Ohmine, J. Chem. Phys. 106, 4889 (1997), and references therein. We note also the very recent molecular dynamics simulation study of water near critical conditions, which includes an analysis of far-infrared absorption, depolarized Raman scattering and the optical Kerr effect, B. D. Bursulaya and H. J. Kim. J. Chem. Phys. 109, 4911 (1998).
42. E. W. Castner, Jr., Y. J. Chang, Y. C. Chu, and G. E. Walrafen, J. Chem. Phys. 102, 653 (1995); S. Palese, S. Mukamel, R. J. D. Miller, and W. T. Lotshaw, J. Phys. Chem. 100, 10380 (1996); S. Saito and I. Ohmine, J. Chem. Phys. 106, 4889 (1997), and references therein. We note also the very recent molecular dynamics simulation study of water near critical conditions, which includes an analysis of far-infrared absorption, depolarized Raman scattering and the optical Kerr effect, B. D. Bursulaya and H. J. Kim. J. Chem. Phys. 109, 4911 (1998).
43. E. W. Castner, Jr., Y. J. Chang, Y. C. Chu, and G. E. Walrafen, J. Chem. Phys. 102, 653 (1995); S. Palese, S. Mukamel, R. J. D. Miller, and W. T. Lotshaw, J. Phys. Chem. 100, 10380 (1996); S. Saito and I. Ohmine, J. Chem. Phys. 106, 4889 (1997), and references therein. We note also the very recent molecular dynamics simulation study of water near critical conditions, which includes an analysis of far-infrared absorption, depolarized Raman scattering and the optical Kerr effect, B. D. Bursulaya and H. J. Kim. J. Chem. Phys. 109, 4911 (1998).
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52. J. Paldus and J. Cizek, Adv. Quantum Chem. 9, 105 (1975); R. J. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1981); A. Szabo and N. S. Ostlund, Modern Quantum Chemistry (Macmillan, New York, 1982); S. Wilson, Electron Correlation in Molecules (Clarendon, Oxford, 1984); K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1987); M. Urban, I. Cernusak, V. Kellö, and J. Noga, Methods Comput. Chem. 1, 117 (1987); J. D. Watts, J. Gauss, R. J. Bartlett, Chem. Phys. Lett. 200, 1 (1992).
53. J. Paldus and J. Cizek, Adv. Quantum Chem. 9, 105 (1975); R. J. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1981); A. Szabo and N. S. Ostlund, Modern Quantum Chemistry (Macmillan, New York, 1982); S. Wilson, Electron Correlation in Molecules (Clarendon, Oxford, 1984); K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1987); M. Urban, I. Cernusak, V. Kellö, and J. Noga, Methods Comput. Chem. 1, 117 (1987); J. D. Watts, J. Gauss, R. J. Bartlett, Chem. Phys. Lett. 200, 1 (1992).
54. J. Paldus and J. Cizek, Adv. Quantum Chem. 9, 105 (1975); R. J. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1981); A. Szabo and N. S. Ostlund, Modern Quantum Chemistry (Macmillan, New York, 1982); S. Wilson, Electron Correlation in Molecules (Clarendon, Oxford, 1984); K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1987); M. Urban, I. Cernusak, V. Kellö, and J. Noga, Methods Comput. Chem. 1, 117 (1987); J. D. Watts, J. Gauss, R. J. Bartlett, Chem. Phys. Lett. 200, 1 (1992).
55. J. Paldus and J. Cizek, Adv. Quantum Chem. 9, 105 (1975); R. J. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1981); A. Szabo and N. S. Ostlund, Modern Quantum Chemistry (Macmillan, New York, 1982); S. Wilson, Electron Correlation in Molecules (Clarendon, Oxford, 1984); K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1987); M. Urban, I. Cernusak, V. Kellö, and J. Noga, Methods Comput. Chem. 1, 117 (1987); J. D. Watts, J. Gauss, R. J. Bartlett, Chem. Phys. Lett. 200, 1 (1992).
56. J. Paldus and J. Cizek, Adv. Quantum Chem. 9, 105 (1975); R. J. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1981); A. Szabo and N. S. Ostlund, Modern Quantum Chemistry (Macmillan, New York, 1982); S. Wilson, Electron Correlation in Molecules (Clarendon, Oxford, 1984); K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1987); M. Urban, I. Cernusak, V. Kellö, and J. Noga, Methods Comput. Chem. 1, 117 (1987); J. D. Watts, J. Gauss, R. J. Bartlett, Chem. Phys. Lett. 200, 1 (1992).
57. J. Paldus and J. Cizek, Adv. Quantum Chem. 9, 105 (1975); R. J. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1981); A. Szabo and N. S. Ostlund, Modern Quantum Chemistry (Macmillan, New York, 1982); S. Wilson, Electron Correlation in Molecules (Clarendon, Oxford, 1984); K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1987); M. Urban, I. Cernusak, V. Kellö, and J. Noga, Methods Comput. Chem. 1, 117 (1987); J. D. Watts, J. Gauss, R. J. Bartlett, Chem. Phys. Lett. 200, 1 (1992).
58. J. Paldus and J. Cizek, Adv. Quantum Chem. 9, 105 (1975); R. J. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1981); A. Szabo and N. S. Ostlund, Modern Quantum Chemistry (Macmillan, New York, 1982); S. Wilson, Electron Correlation in Molecules (Clarendon, Oxford, 1984); K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1987); M. Urban, I. Cernusak, V. Kellö, and J. Noga, Methods Comput. Chem. 1, 117 (1987); J. D. Watts, J. Gauss, R. J. Bartlett, Chem. Phys. Lett. 200, 1 (1992).
59. The exclusion of the fourth-order triple substitutions (T4), reduces dramatically the computational cost. The SDQ-MP4 method has been shown to perform quite well in hyperpolarizability calculations for small molecules. See G. Maroulis and A. J. Thakkar, J. Chem. Phys. 88, 7623 (1988); ibid. 90, 366 (1989); ibid. 93, 4164 (1990); G. Maroulis, ibid. 94, 1182 (1991); G. Maroulis. Chem. Phys. Lett. 195, 85 (1992); ibid. 226, 420 (1994); ibid. 259, 654 (1996).
60. The exclusion of the fourth-order triple substitutions (T4), reduces dramatically the computational cost. The SDQ-MP4 method has been shown to perform quite well in hyperpolarizability calculations for small molecules. See G. Maroulis and A. J. Thakkar, J. Chem. Phys. 88, 7623 (1988); ibid. 90, 366 (1989); ibid. 93, 4164 (1990); G. Maroulis, ibid. 94, 1182 (1991); G. Maroulis. Chem. Phys. Lett. 195, 85 (1992); ibid. 226, 420 (1994); ibid. 259, 654 (1996).
61. The exclusion of the fourth-order triple substitutions (T4), reduces dramatically the computational cost. The SDQ-MP4 method has been shown to perform quite well in hyperpolarizability calculations for small molecules. See G. Maroulis and A. J. Thakkar, J. Chem. Phys. 88, 7623 (1988); ibid. 90, 366 (1989); ibid. 93, 4164 (1990); G. Maroulis, ibid. 94, 1182 (1991); G. Maroulis. Chem. Phys. Lett. 195, 85 (1992); ibid. 226, 420 (1994); ibid. 259, 654 (1996).
62. The exclusion of the fourth-order triple substitutions (T4), reduces dramatically the computational cost. The SDQ-MP4 method has been shown to perform quite well in hyperpolarizability calculations for small molecules. See G. Maroulis and A. J. Thakkar, J. Chem. Phys. 88, 7623 (1988); ibid. 90, 366 (1989); ibid. 93, 4164 (1990); G. Maroulis, ibid. 94, 1182 (1991); G. Maroulis. Chem. Phys. Lett. 195, 85 (1992); ibid. 226, 420 (1994); ibid. 259, 654 (1996).
63. The exclusion of the fourth-order triple substitutions (T4), reduces dramatically the computational cost. The SDQ-MP4 method has been shown to perform quite well in hyperpolarizability calculations for small molecules. See G. Maroulis and A. J. Thakkar, J. Chem. Phys. 88, 7623 (1988); ibid. 90, 366 (1989); ibid. 93, 4164 (1990); G. Maroulis, ibid. 94, 1182 (1991); G. Maroulis. Chem. Phys. Lett. 195, 85 (1992); ibid. 226, 420 (1994); ibid. 259, 654 (1996).
64. The exclusion of the fourth-order triple substitutions (T4), reduces dramatically the computational cost. The SDQ-MP4 method has been shown to perform quite well in hyperpolarizability calculations for small molecules. See G. Maroulis and A. J. Thakkar, J. Chem. Phys. 88, 7623 (1988); ibid. 90, 366 (1989); ibid. 93, 4164 (1990); G. Maroulis, ibid. 94, 1182 (1991); G. Maroulis. Chem. Phys. Lett. 195, 85 (1992); ibid. 226, 420 (1994); ibid. 259, 654 (1996).
65. The exclusion of the fourth-order triple substitutions (T4), reduces dramatically the computational cost. The SDQ-MP4 method has been shown to perform quite well in hyperpolarizability calculations for small molecules. See G. Maroulis and A. J. Thakkar, J. Chem. Phys. 88, 7623 (1988); ibid. 90, 366 (1989); ibid. 93, 4164 (1990); G. Maroulis, ibid. 94, 1182 (1991); G. Maroulis. Chem. Phys. Lett. 195, 85 (1992); ibid. 226, 420 (1994); ibid. 259, 654 (1996).
66. See the work cited above, Ref. 23, but also G. Maroulis, J. Chem. Phys. 101, 4949 (1994); J. Phys. Chem. 100, 13466 (1996); G. Maroulis and C. Pouchan, Chem. Phys. 215, 67 (1997); Phys. Rev. A 57, 2440 (1998).
67. See the work cited above, Ref. 23, but also G. Maroulis, J. Chem. Phys. 101, 4949 (1994); J. Phys. Chem. 100, 13466 (1996); G. Maroulis and C. Pouchan, Chem. Phys. 215, 67 (1997); Phys. Rev. A 57, 2440 (1998).
68. See the work cited above, Ref. 23, but also G. Maroulis, J. Chem. Phys. 101, 4949 (1994); J. Phys. Chem. 100, 13466 (1996); G. Maroulis and C. Pouchan, Chem. Phys. 215, 67 (1997); Phys. Rev. A 57, 2440 (1998).
69. See the work cited above, Ref. 23, but also G. Maroulis, J. Chem. Phys. 101, 4949 (1994); J. Phys. Chem. 100, 13466 (1996); G. Maroulis and C. Pouchan, Chem. Phys. 215, 67 (1997); Phys. Rev. A 57, 2440 (1998).
70. T. H. Dunning, J. Chem. Phys. 53, 2383 (1970). This is commonly referred to as D95.
71. The construction of these basis sets has been presented in detail in Ref. 17. The substrate is a (12s7p/6s)[7s4p/4s] basis set from A. J. Thakkar, T. Koga, M. Saito, and R. E. Hoffmeyer, Int. J. Quantum Chem. S27, 343 (1993).
72. M. J. Frisch, J. A. Pople, and J. E. Del Bene, J. Phys. Chem. 89, 3664 (1985). The dimer geometry is obtained from an MP2 calculation with a 6-311++G(2d,2p) basis set.
73. OH=0.9571 Å and <(HOH)=104.34°. The experimental geometry used in previous work, Refs. 17 and 18, is quite close at 0.9572 Å and 104.52°.
74. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman. J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkey, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, GAUSSIAN94, Revision E.1 (Gaussian, Inc., Pittsburgh, PA, 1995).
75. -3.
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78. Meaning, as we put forth in Ref. 16, that in certain cases one could approximate the CCSD(T) value relying on the SDQ-MP4 results and an estimate of the T4 correction. This is a very economical way to obtain an estimate of the ECC, as for fairly large systems complete MP4 or CC treatments are computationally very expensive or even prohibitively so.
79. The Cartesian coordinates of the REMG are (in Å), O 0.0 0.0 0.0 H -0.486 218 0.764 388 -0.333 294 H -0.486 218 -0.764 388 -0.333 294 H 0.090 705 0.0 1.950 919 H 0.905 214 0.0 3.248 140 O 0.0 0.0 2.918 080
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