Hydrogen bonding in infinite hydrogen fluoride and hydrogen chloride chains

Physical Review B - Condensed Matter and Materials Physics

Volumn 74, Issue 4, 2006, Pages

  Buth, Christian ^a   Paulus, Beate ^a  

^a MAX PLANCK INSTITUT FÜR PHYSIK KOMPLEXER SYSTEME   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33746279760     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.74.045122     Document Type: Article

References (77)

1. M. Atoji and W. N. Lipscomb, Acta Crystallogr. ACCRA9 0365-110X 10.1107/S0365110X54000497 7, 173 (1954).
2. S. P. Habuda and Y. V. Gagarinsky, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. ACBCAR 0567-7408 10.1107/S0567740871004552 27, 1677 (1971).
3. M. W. Johnson, E. Sándor, and E. Arzi, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. ACBCAR 0567-7408 10.1107/S0567740875006711 31, 1998 (1975).
4. P. Otto and E. O. Steinborn, Solid State Commun. SSCOA4 0038-1098 58, 281 (1986).
5. I. Panas, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560460111 46, 109 (1993).
6. S. Berski and Z. Latajka, J. Mol. Struct. JMOSB4 0022-2860 450, 259 (1998).
7. E. Sándor and R. F. C. Farrow, Nature (London) NATUAS 0028-0836 10.1038/213171a0 213, 171 (1967).
8. E. Sándor and R. F. C. Farrow, Nature (London) NATUAS 0028-0836 215, 1265 (1967).
9. E. Sándor and R. F. C. Farrow, Discuss. Faraday Soc. DFSOAW 0014-7664 48, 78 (1969).
10. W. C. Hamilton and J. A. Ibers, Hydrogen Bonding in Solids (Benjamin, New York, 1968).
11. L. Pauling, The Nature of the Chemical Bond and the Structure of Molecules and Crystals, 3rd ed. (Cornell University Press, Ithaca, NY, 1993).
12. S. Scheiner, Hydrogen Bonding-A Theoretical Perspective (Oxford University Press, New York, 1997).
13. Theoretical Treatments of Hydrogen Bonding, edited by, D. Hadži, (John Wiley & Sons, Chichester, 1997).
14. A. Karpfen, Adv. Chem. Phys. ADCPAA 0065-2385 10.1002/0471231509.ch8 123, 469 (2002).
15. M. Springborg, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.59. 2287 59, 2287 (1987).
16. M. Springborg, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.38.1483 38, 1483 (1988).
17. A. Zunger, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.431568 63, 1713 (1975).
18. M. Kertész, J. Koller, and A. Ažman, Chem. Phys. Lett. CHPLBC 0009-2614 36, 576 (1975).
19. A. Karpfen and P. Schuster, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(76)80704-X 44, 459 (1976).
20. A. Blumen and C. Merkel, Solid State Commun. SSCOA4 0038-1098 20, 755 (1976).
21. A. Blumen and C. Merkel, Phys. Status Solidi B PSSBBD 0370-1972 83, 425 (1977).
22. M. Kertész, J. Koller, and A. Ažman, Z. Naturforsch. A ZENAAU 0044-3166 33, 249 (1978).
23. A. Karpfen, Chem. Phys. CMPHC2 0301-0104 10.1016/0301-0104(80)85026-9 47, 401 (1980).
24. A. Karpfen, A. Beyer, and P. Schuster, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560190620 19, 1113 (1981).
25. A. Beyer and A. Karpfen, Chem. Phys. CMPHC2 0301-0104 10.1016/0301-0104(82)80003-7 64, 343 (1982).
26. Y. J. I'haya, S. Narita, Y. Fujita, and H. Ujino, Int. J. Quantum Chem., Quantum Chem. Symp. IJQSDI 0161-3642 18, 153 (1984).
27. C.-M. Liegener and J. Ladik, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.35.6403 35, 6403 (1987).
28. I. Mayer, G. Räther, and S. Suhai, Chem. Phys. Lett. CHPLBC 0009-2614 270, 211 (1997).
29. S. Berski and Z. Latajka, J. Mol. Struct.: THEOCHEM THEODJ 0166-1280 389, 147 (1997).
30. S. Hirata and S. Iwata, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp982383h 102, 8426 (1998).
31. D. Jacquemin, J.-M. André, and B. Champagne, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.479791 111, 5324 (1999).
32. C. Buth and B. Paulus, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2004.08.135 398, 44 (2004).
33. C. Buth, Dissertation, Technische Universität Dresden, 01062 Dresden, Germany, 2005, nbn-resolving.de/urn:nbn:de:swb:14-1132580113554-34509
34. A. Blumen and C. Merkel, Chem. Phys. Lett. CHPLBC 0009-2614 45, 47 (1977).
35. S. Berski and Z. Latajka, Pol. J. Chem. PJCHDQ 0137-5083 72, 1540 (1998).
36. A. Halkier, W. Klopper, T. Helgaker, P. Jørgensen, and P. R. Taylor, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.479830 111, 9157 (1999).
37. G. D. Purvis III and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.443164 76, 1910 (1982).
38. H. Stoll, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.46.6700 46, 6700 (1992).
39. H. Stoll, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(92)85587-Z 191, 548 (1992).
40. H. Stoll, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.463415 97, 8449 (1992).
41. P. Fulde, Electron Correlations in Molecules and Solids, 3rd ed., Springer Series in Solid-State Sciences, Vol. 100 (Springer, Berlin, 1995).
42. P. Fulde, Adv. Phys. ADPHAH 0001-8732 10.1080/00018730110116371 51, 909 (2002).
43. M. Yu, S. Kalvoda, and M. Dolg, Chem. Phys. CMPHC2 0301-0104 10.1016/S0301-0104(97)00257-7 224, 121 (1997).
44. A. Abdurahman, A. Shukla, and M. Dolg, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.481036 112, 4801 (2000).
45. C. Willnauer and U. Birkenheuer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1740748 120, 11910 (2004).
46. K. Doll, M. Dolg, P. Fulde, and H. Stoll, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.52.4842 52, 4842 (1995).
47. K. Doll, M. Dolg, and H. Stoll, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.13529 54, 13529 (1996).
48. K. Doll and H. Stoll, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56. 10121 56, 10121 (1997).
49. K. Doll and H. Stoll, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.57. 4327 57, 4327 (1998).
50. K. Rościszewski, B. Paulus, P. Fulde, and H. Stoll, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.60.7905 60, 7905 (1999).
51. K. Rościszewski, B. Paulus, P. Fulde, and H. Stoll, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.5482 62, 5482 (2000).
52. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, 1st rev. ed. (McGraw-Hill, New York, 1989).
53. J. J. Ladik, Phys. Rep. PRPLCM 0370-1573 10.1016/S0370-1573(98)00087-8 313, 171 (1999).
54. W. Förner, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560430206 43, 221 (1992).
55. S. Hirata, R. Podeszwa, M. Tobita, and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1637577 120, 2581 (2004).
56. N. Wiberg, A. F. Holleman, and E. Wiberg, Inorganic Chemistry (Academic Press, New York, 2001).
57. R. D. Amos, A. Bernhardsson, A. Berning, P. Celani, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, MOLPRO, a package of ab initio programs designed by H.-J. Werner and P. J. Knowles, version 2002.6 (2002).
58. S. F. Boys, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.32.296 32, 296 (1960).
59. J. M. Foster and S. F. Boys, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.32.300 32, 300 (1960).
60. C. Hampel, K. A. Peterson, and H.-J. Werner, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(92)86093-W 190, 1 (1992).
61. T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.456153 90, 1007 (1989).
62. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.462569 96, 6796 (1992).
63. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464303 98, 1358 (1993).
64. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/25/04, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the U. S. Department of Energy under Contract No. DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information.
65. C. Pisani, R. Dosevi, and C. Roetti, Hartree-Fock Ab Initio Treatment of Crystalline Systems, Lecture Notes in Chemistry, Vol. 48 (Springer, Berlin, 1988).
66. Quantum-Mechanical Ab Initio Calculation of the Properties of Crystalline Materials, edited by, C. Pisani,, Lecture Notes in Chemistry, Vol. 67 (Springer, Berlin, 1996).
67. V. R. Saunders, R. Dovesi, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, N. M. Harrison, K. Doll, B. Civalleri, I. J. Bush, P. D'Arco, CRYSTAL03 User's Manual (University of Torino, Torino, Italy, 2003), www.crystal.unito.it
68. F. B. van Duijneveldt, J. G. C. M. van Duijneveldt-van de Rijdt, and J. H. van Lenthe, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 10.1021/cr00031a007 94, 1873 (1994).
69. S. F. Boys and F. Bernardi, Mol. Phys. MOPHAM 0026-8976 10.1080/00268977000101561 19, 553 (1970).
70. H. M. Evjen, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.39.675 39, 675 (1932).
71. C. Pisani, J. Mol. Struct.: THEOCHEM THEODJ 0166-1280 621, 141 (2003).
72. D. P. Craig and T. Thirunamachandran, Molecular Quantum Electrodynamics (Academic Press, London, 1984).
73. A. Kumar and W. J. Meath, Mol. Phys. MOPHAM 0026-8976 10.1080/00268978500103191 54, 823 (1985).
74. Rare Gas Solids, edited by, M. L. Klein, and, J. A. Venables, (Academic Press, London, 1976), Vol. 1.
75. J. J. Moré, in Numerical Analysis, edited by, G. A. Watson,, Lecture Notes in Mathematics, Vol. 630 (Springer-Verlag, Berlin, 1977), pp. 105-116.
76. B. M. Axilrod and E. Teller, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1723844 11, 299 (1943).
77. K. Fink and V. Staemmler, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.470521 103, 2603 (1995).