Anharmonic vibrational spectroscopy calculations for (NH3)(HF) and (NH3)(DF): Fundamental, overtone, and combination transitions

Physical Chemistry Chemical Physics

Volumn 7, Issue 5, 2005, Pages 945-954

  Brindle, Carrie A ^a   Chaban, Galina M ^b   Gerber, R Benny ^a,c   Janda, Kenneth C ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b NASA AMES RESEARCH CENTER   (United States)

^c HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIA; DEUTERIUM; HYDROFLUORIC ACID; PROTON;

AB INITIO CALCULATION; ANHARMONIC VIBRATIONAL SPECTROSCOPY; ARTICLE; CALCULATION; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; ELECTRON; ENERGY; GAS; HYDROGEN BOND; MOTION; SPECTROSCOPY; VIBRATION;

EID: 15444374394     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b413678k     Document Type: Article

References (40)

1. I. W. M. Smith and A. R. Ravishankara, J. Phys. Chem. A, 2002, 106, 4798-4807.
2. N. Uras, V. Buch and J. P. Devlin, J. Phys. Chem. B, 2000, 104, 9203-9209.
3. L. A. Butler, J. E. Miller, C. J. Halkides and M. Messina, Struct. Chem., 2003, 14, 605-616.
4. J. E. J. Mills and P. M. Dean, in Proceedings of the 12th European Symposium on Quantitative Structure-Activity Relationships: Molecular Modeling and Prediction of Bioactivity, Plenum Press, New York, 1998.
5. Hydrogen Bond Networks, ed. M.-C. Bellissent-Funel and J. C. Dore, Kluwer Academic Publishers, Dordrecht, Boston, 1994, vol. 435.
6. G. C. Pimentel and A. L. McClellan, The Hydrogen Bond, Reinhold Publishing Corp., New York, 1960, p. 475.
7. W. C. Hamilton and J. A. Ibers, Hydrogen Bonding in Solids. Methods of Molecular Structure Determination, W. A. Benjamin, New York, 1968, p. 284.
8. C. J. Burnham, S. S. Xantheas, M. A. Miller, B. E. Applegate and R. E. Miller, J. Chem. Phys., 2002, 117, 1109-1122.
9. L. Andrews, in Chemistry and Physics of Matrix-Isolated Species, ed. L. Andrews and M. Moskovits, Elsevier Science Publishing Company, New York, NY, 1989, ch. 2, pp. 15-46.
10. S. Grebenev, J. P. Toennies and A. F. Vilesov, Science, 1998, 279, 2083-2086.
11. J. Del Bene and M. J. T. Jordan, J. Chem. Phys., 1998, 108, 3205-3212.
12. G. M. Chaban, J. O. Jung and R. B. Gerber, J. Chem. Phys., 1999, 111, 1823-1829.
13. A. P. Scott and L. Radom, J. Phys. Chem., 1996, 100, 16502-16513.
14. S. Brantos and D. Hadzi, J. Chem. Phys., 1957, 27, 991-997.
15. J. Koput, S. Carter and N. C. Handy, J. Chem. Phys., 2001, 115, 8345-8350.
16. V. Barone, J. Phys. Chem. A, 2004, 108, 4146-4150.
17. A. Garcia-Vela, J. Chem. Phys., 2003, 119, 5583-5590.
18. A. T. Boothroyd, P. G. Martin, W. J. Keogh and M. J. Peterson, J. Chem. Phys., 2002, 116, 666-689.
19. S. Skokov, K. A. Peterson and J. M. Bowman, J. Chem. Phys., 1998, 109, 2662-2671.
20. J. M. Bowman, Acc. Chem. Res., 1986, 19, 202-208.
21. M. A. Ratner and R. B. Gerber, J. Phys. Chem., 1986, 90, 20-30.
22. N. Matsunaga, G. M. Chaban and R. B. Gerber, J. Chem. Phys., 2002, 117, 3541-3547.
23. S. K. Gregurick, G. M. Chaban and R. B. Gerber. J. Phys. Chem. A, 2002, 106, 8696-8707.
24. D. M. Benoit, J. Chem. Phys., 2004, 120, 562-573.
25. B. Cherng and F.-M. Tao, J. Chem. Phys., 2001, 114, 1720-1726.
26. J. M. Bowman, J. Chem. Phys., 1978, 68, 608-610.
27. S. Carter, S. J. Culik and J. M. Bowman, J. Chem. Phys., 1997, 24, 10458-10469.
28. Y. Miller, G. M. Chaban and R. B. Gerber, J. Phys. Chem. A, 2004, in press.
29. G. M. Chaban, R. B. Gerber and K. C. Janda, J. Phys. Chem. A, 2001, 105, 8323-8332.
30. G. M. Chaban and R. B. Gerber, Spectrochim. Acta. Part A, 2002, 58, 887-898.
31. 3N-HF complex, personal communication with L. Andrews, 1981.
32. L. Andrews, J. Phys. Chem., 1984, 88, 2940-2949.
33. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis and J. A. Montgomery, J. Comput. Chem., 1993, 14, 1347-1363.
34. A. T. Kowal, Spectrochim. Acta, Part A, 2002, 58, 1055-1067.
35. S. W. Hunt, K. J. Higgins, M. B. Craddock, C. S. Brauer and K. R. Loepold, J. Am. Chem. Soc., 2003, 125, 13850-13860.
36. W. Klopper, M. Quack and M. A. Suhm, J. Chem. Phys., 1998, 108, 10096-10115.
37. G. M. Chaban, J. O. Jung and R. B. Gerber, J. Phys. Chem. A., 2000, 104, 2772-2779.
38. G. M. Chaban, S. S. Xantheas and R. B. Gerber, J. Phys. Chem. A, 2003, 107, 4952-4956.
39. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules, Van Nostrand. New York, 1979, vol. 4, 716.
40. T. Shimanouchi, Tables of Molecular Vibrational Frequencies. National Standards Reference Data Series, National Bureau of Standards, Gaithersburg, MD, 1972, vol. 1.