Second-order many-body perturbation study of solid hydrogen fluoride

Journal of Physical Chemistry A

Volumn 114, Issue 33, 2010, Pages 8873-8877

  Sode, Olaseni ^a   Hirata, So ^a  

^a J Crayton Pruitt Family Department of Biomedical Engineering   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC POSITIONS; BASIS SET SUPERPOSITION ERRORS; BASIS SETS; COUNTERPOISE CORRECTION; HIGHER ORDER; HYDROGEN FLUORIDE; MADELUNG CONSTANT; MANY-BODY EXPANSION; MANY-BODY PERTURBATION; NON-POLAR; PERTURBATION METHOD; RELATIVE ENERGIES; SECOND ORDERS; SOLID HYDROGEN; THREE DIMENSIONS; THREE-DIMENSIONAL STRUCTURE;

COULOMB INTERACTIONS; CRYSTAL ATOMIC STRUCTURE; EQUILIBRIUM CONSTANTS; HYDROGEN; PERTURBATION TECHNIQUES;

LATTICE CONSTANTS;

HYDROFLUORIC ACID;

ALGORITHM; ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; QUANTUM THEORY;

ALGORITHMS; HYDROFLUORIC ACID; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY;

EID: 77955875676     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp102721j     Document Type: Article

References (49)

1. Hirata, S. Phys. Chem. Chem. Phys. 2009, 11, 8397
2. Dovesi, R.; Civalleri, B.; Orlando, R.; Roetti, C.; Saunders, V. R. Rev. Comput. Chem. 2005, 21, 1 Vol 21
3. André, J. M. J. Chem. Phys. 1969, 50, 1536
4. Kertész, M.; Koller, J.; Azman, A. Chem. Phys. Lett. 1975, 36, 576
5. Ladik, J. J. Quantum theory of polymers as solids; Plenum Press: New York, 1988.
6. Ayala, P. Y.; Kudin, K. N.; Scuseria, G. E. J. Chem. Phys. 2001, 115, 9698
7. Hirata, S.; Podeszwa, R.; Tobita, M.; Bartlett, R. J. J. Chem. Phys. 2004, 120, 2581
8. Marsman, M.; Gruneis, A.; Paier, J.; Kresse, G. J. Chem. Phys. 2009, 130, 184103
9. Ferrero, M.; Rérat, M.; Kirtman, B.; Dovesi, R. J. Chem. Phys. 2008, 129, 244110
10. Jacquemin, D.; Champagne, B.; André, J. M.; Deumens, E.; Öhrn, Y. J. Comput. Chem. 2002, 23, 1430
11. Karpfen, A. Chem. Phys. 1980, 47, 401
12. Pomogaeva, A.; Springborg, M.; Kirtman, B.; Gu, F. L.; Aoki, Y. J. Chem. Phys. 2009, 130, 194106
13. Liegener, C. M.; Ladik, J. Phys. Rev. B 1987, 35, 6403
14. Maschio, L.; Usvyat, D.; Manby, F. R.; Casassa, S.; Pisani, C.; Schutz, M. Phys. Rev. B 2007, 76 075101
15. Sauer, J. Chem. Rev. 1989, 89, 199
16. Vail, J. M.; Harker, A. H.; Harding, J. H.; Saul, P. J. Phys. C-Solid State Phys. 1984, 17, 3401
17. Kamiya, M.; Hirata, S.; Valiev, M. J. Chem. Phys. 2008, 128 074103
18. Kitaura, K.; Sawai, T.; Asada, T.; Nakano, T.; Uebayasi, M. Chem. Phys. Lett. 1999, 312, 319
19. Dahlke, E. E.; Truhlar, D. G. J. Chem. Theory Comput. 2007, 3, 46
20. Tschumper, G. S. Chem. Phys. Lett. 2006, 427, 185
21. Hirata, S. J. Chem. Phys. 2008, 129, 204104
22. Sode, O.; Keceli, M.; Hirata, S.; Yagi, K. Int. J. Quantum Chem. 2009, 109, 1928
23. York, D. M.; Darden, T. A.; Pedersen, L. G. J. Chem. Phys. 1993, 99, 8345
24. Heyes, D. M. J. Chem. Phys. 1981, 74, 1924
25. Kittel, C. Introduction to solid state physics; Wiley: New York, 1986.
26. Ashcroft, N. W.; Mermin, N. D. Solid state physics; Holt Rinehart and Winston: New York, 1976.
27. Winter, N. W.; Pitzer, R. M.; Temple, D. K. J. Chem. Phys. 1987, 86, 3549
28. Atoji, M.; Lipscomb, W. N. Acta Crystallogr. 1954, 7, 173
29. Bauer, S. H.; Beach, J. Y.; Simons, J. H. J. Am. Chem. Soc. 1939, 61, 19
30. Kittelberger, J. S.; Hornig, D. F. J. Chem. Phys. 1967, 46, 3099
31. Giguere, P. A.; Zengin, N. Can. J. Chem.-Rev. Can. Chim. 1958, 36, 1013
32. Habuda, S. P.; Gagarinsky, Y. V. Acta Crystallogr. Sect. B-Struct. Crystallogr. Cryst. Chem. 1971, B 27, 1677
33. Johnson, M. W.; Sandor, E.; Arzi, E. Acta Crystallogr. Sect. B-Struct. Sci. 1975, 31, 1998
34. Bacon, J.; Santry, D. P. J. Chem. Phys. 1972, 56, 2011
35. Ángyán, J. G.; Silvi, B. J. Chem. Phys. 1987, 86, 6957
36. Panas, I. Int. J. Quantum Chem. 1993, 46, 109
37. Buth, C.; Paulus, B. Phys. Rev. B 2006, 74 045122
38. Buth, C.; Paulus, B. Chem. Phys. Lett. 2004, 398, 44
39. Jacquemin, D.; Andre, J. M.; Champagne, B. J. Chem. Phys. 1999, 111, 5324
40. Hirata, S.; Iwata, S. J. Phys. Chem. A 1998, 102, 8426
41. Karpfen, A.; Schuster, P. Chem. Phys. Lett. 1976, 44, 459
42. Otto, P.; Steinborn, E. O. Solid State Commun. 1986, 58, 281
43. Windus, T. L.; Bylaska, E. J.; Dupuis, M.; Hirata, S.; Pollack, L.; Smith, D. M.; Straatsma, T. P.; Apra, E. Comput. Sci. 2003, 2660, 168
44. Shao, Y. M., L. F.; Jung, Y.; Kussmann, J.; Ochsenfeld, C.; Brown, S. T.; Gilbert, A. T. B.; Slipchenko, L. V.; Levchenko, S. V.; O'Neill, D. P.; DiStasio, R. A.; Lochan, R. C.; Wang, T.; Beran, G. J. O.; Besley, N. A.; Herbert, J. M.; Lin, C. Y.; Van Voorhis, T.; Chien, S. H.; Sodt, A.; Steele, R. P.; Rassolov, V. A.; Maslen, P. E.; Korambath, P. P.; Adamson, R. D.; Austin, B.; Baker, J.; Byrd, E. F. C.; Dachsel, H.; Doerksen, R. J.; Dreuw, A.; Dunietz, B. D.; Dutoi, A. D.; Furlani, T. R.; Gwaltney, S. R.; Heyden, A.; Hirata, S.; Hsu, C. P.; Kedziora, G.; Khalliulin, R. Z.; Klunzinger, P.; Lee, A. M.; Lee, M. S.; Liang, W.; Lotan, I.; Nair, N.; Peters, B.; Proynov, E. I.; Pieniazek, P. A.; Rhee, Y. M.; Ritchie, J.; Rosta, E.; Sherrill, C. D.; Simmonett, A. C.; Subotnik, J. E.; Woodcock, H. L.; Zhang, W.; Bell, A. T.; Chakraborty, A. K.; Chipman, D. M.; Keil, F. J.; Warshel, A.; Hehre, W. J.; Schaefer, H. F.; Kong, J.; Krylov, A. I.; Gill, P. M. W.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2006, 8, 3172; Phys. Chem. Chem. Phys. 2006, 8, 3172.
45. Ewald, P. P. Ann. Phys. 1921, 64, 253
46. Deserno, M.; Holm, C. J. Chem. Phys. 1998, 109, 7678
47. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553
48. Beyer, A.; Karpfen, A. Chem. Phys. 1982, 64, 343
49. Anderson, S. G.; Santry, D. P. J. Chem. Phys. 1981, 74, 5780