Remarkable features in the interactions of quadrupolar molecules

Journal of Physical Chemistry A

Volumn 110, Issue 20, 2006, Pages 6399-6407

  Jaeger, Heather M ^a   Swenson, David W H ^a   Dykstra, Clifford E ^a  

^a INDIANA UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BIOMOLECULAR SIMULATIONS; DIPOLE-DIPOLE INTERACTIONS; INTERNAL ROTATION BARRIERS; QUADRUPOLAR MOLECULES;

GROUND STATE; MOLECULAR ORIENTATION; MOLECULAR VIBRATIONS; ROTATION; SURFACE CHEMISTRY;

MOLECULAR DYNAMICS;

EID: 33745787533     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0575355     Document Type: Article

References (73)

1. Buckingham, A. D. Adv. Chem. Phys. 1967, 12, 107.
2. Carmichael, M.; Chenoweth, K.; Dykstra, C. E. J. Phys. Chem. A 2004, 108, 3143.
3. Dykstra, C. E. J. Am. Chem. Soc. 1989, 111, 6168;
4. Chem. Rev. 1993, 93, 2339.
5. Smith, F. T. Phys. Rev. A 1972, 5, 1708.
6. Tang, K. T. Phys. Rev. 1969, 177, 108.
7. Kutzelnigg, W.; Maeder, F. Chem. Phys. 1978, 35, 397.
8. Thakkar, A. J. J. Chem. Phys. 1984, 81, 1919.
9. Fraser, G. T.; Suenram, R. D.; Lovas, F. J.; Pine, A. S.; Hougen, J. T.; Lafferty, W. J.; Muenter, J. S. J. Chem. Phys. 1988, 89, 6028.
10. Matsumura, K.; Lovas, F. J.; Suenram, R. D. J. Mol. Spectrosc. 1991, 150, 576.
11. Shuler, K.; Dykstra, C. E. J. Phys. Chem. A 2000, 104, 4562.
12. Swenson, D. W. H.; Jaeger, H. M.; Dykstra, C. E. Chem. Phys., in press.
13. Chenoweth, K.; Dykstra, C. E. J. Phys. Chem. A 2002, 106, 8117.
14. Jeziorski, B.; Moszynski, R.; Szalewicz, K. Chem. Rev. 1994, 94, 1887.
15. Chalasinski, G. Chem. Rev. 1994, 94, 1723.
16. Szalewicz, K.; Bukowski, R.; Jeziorski, B. In Theory and Applications of Computational Chemistry. The First Forty Years; Dykstra, C. E., Frenking, G., Kim, K. S., Scuseria, G. E., Eds.; Elsevier: Amsterdam, 2005; pp 919-993.
17. Wormer, P. E. S.; van der Avoird, A. In Theory and Applications of Computational Chemistry. The First Forty Years; Dykstra, C. E., Frenking, G., Kim, K. S., Scuseria, G. E., Eds.; Elsevier: Amsterdam, 2005; pp 1047-1077).
18. Dykstra, C. E. J. Phys. Chem. A 2003, 197, 4196.
19. Dykstra, C. E. J. Mol. Structure (THEOCHEM) 2004, 683, 147.
20. Applequist, J. J. Math. Phys. 1983, 24, 736;
21. Chem. Phys. 1984, 55, 279;
22. J. Chem. Phys. 1985, 83, 809.
23. Buckingham, A. D.; Fowler, P. W. Can. J. Chem. 1985, 63, 2018.
24. Ren, P.; Ponder, J. W. J. Comput. Chem. 2002, 23, 1497.
25. Ren, P.; Ponder, J. W. J. Phys. Chem. B 2003, 107, 5933.
26. Batista, E. R.; Xantheas, S. S.; Jonsson, H. J. Chem. Phys. 1998, 109, 4546;
27. J. Chem. Phys. 1999, 111, 6011;
28. J. Chem. Phys. 2000, 112, 3285.
29. Mannfors, B.; Palmo, K.; Krimm, S. J. Mol. Struct. 2000, 556, 1.
30. Palmo, K.; Mannfors, B.; Krimm, S. Chem. Phys. Lett. 2003, 369, 367.
31. Palmo, K.; Mannfors, B.; Mirkin, N. G.; Krimm, S. Biopolymers 2003, 68, 383.
32. Dykstra, C. E. Adv. Chem. Phys. 2003, 126, 1.
33. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007.
34. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
35. PQS Version 2.4, Parallel Quantum Solutions, 2013 Green Acres Road, Fayetteville, AR 72703.
36. Spartan '02, Wave function Inc., Irvine, CA.
37. Buch, V. J. Chem. Phys. 1992, 97, 726.
38. Franken, K. A.; Dykstra, C. E. J. Chem. Phys. 1994, 100, 2865;
39. Chem. Phys. Lett. 1994, 220, 161.
40. Dykstra, C. E.; Van Voorhis, T. A. J. Comput. Chem. 1997, 18, 702.
41. Anderson, J. B. J. Chem. Phys. 1975, 63, 1499.
42. Gregory, J. K.; Clary, D. C. Chem. Phys. Lett. 1994, 228, 547.
43. Reynolds, P. J. J. Chem. Phys. 1990, 92, 2118.
44. Coker, D. F.; Watts, R.'O. J. Phys. Chem. 1987, 91, 2513.
45. Kalos, M. H. Phys. Rev. A 1970, 2, 250.
46. Stone, A. J. The Theory of Intermolecular Forces; Oxford University Press Press: Oxford, 1996.
47. Jucks, K. W.; Huang, Z. S.; Dayton, D.; Miller, R. E.; Lafferty, W. J. J. Chem. Phys. 1987, 86, 4341.
48. Shuler, K.; Dykstra, C. E. J. Phys. Chem. A 2000, 104, 11522.
49. Chenoweth, K.; Dykstra, C. E. Chem. Phys. Lett. 2004, 400, 153.
50. Sugawara, T.; Kanda, E. Science Rept. Res. Inst., Tohoku University Ser. A 1952, 4, 607.
51. Koski, H. K.; Sandor, E. Acta Crystallogr. B 1975, 31, 350;
52. Koski, H. K. Acta Crystallogr. B 1975, 31, 933;
53. Cryst. Struct. Commun. 1975, 4, 343;
54. Cryst. Struct. Commun. 1975, 4, 337;
55. Z. Naturforsch. 1975, 30a, 1028.
56. van Nes, G. J. H.; van Bolhuis, F. Acta Crystallogr. B 1979, 35, 2580.
57. McMullan, R. K.; Kvick, A.; Popelier, P. Acta Crystallogr. B 1992, 48, 726.
58. Chenoweth, K.; Dykstra, C. E. Chem. Phys. Lett. 2005, 402, 329.
59. McKellar, A. R. W. Astrophys. J. 1988, 326, L75.
60. McKellar, A. R. W.; Schaefer, J. J. Chem. Phys. 1991, 95, 3081.
61. Silvera, I. F. Rev. Modern Phys. 1980, 52, 393.
62. Hamel, S.; Côté, M. J. Chem. Phys. 2004, 121, 12618.
63. Augspurger, J. D.; Dykstra, C. E.; Zwier, T. S. J. Phys. Chem. 1992, 96, 7252.
64. Emilsson, T.; Gutowsky, H. S.; de Oliveira, G.; Dykstra, C. E. J. Chem. Phys. 2000, 112, 1287.
65. Zhang, D.; Ward, R. S.; Shen, Y. R.; Somorjai, G. A. J. Phys Chem. B 1997, 101, 9060.
66. Gambogi, J. E.; Blum, F. D. Mater. Sci. Eng. A 1993, 162, 249.
67. Jabarin, S. A.; Lofgren, E. A. Polym. Eng. Sci. 1986, 26, 620.
68. Otake, K.; Webber, S. E.; Munk, P.; Johnston, K. P. Langmuir 1997, 13, 3047.
69. Park, C. B.; Behravesh, A. H.; Venter, R. D. Polym. Eng. Sci. 1998, 38, 1812.
70. Arora, K. A.; Lesser, A. J.; McCarthy, T. J. Macromolecules 1998, 31, 4614;
71. Polym. Eng. Sci. 1998, 38, 2055.
72. Jacob, C.; Dey, S. K. J. Cell. Plast. 1985, 31, 381.
73. Kumar, V.; Suh, N. P. Polym. Eng. Sci. 1990, 30, 1323.