On the determination of the intramolecular potential energy surface of polyatomic molecules: Hydrogen sulfide and formaldehyde as an illustration

Journal of Molecular Spectroscopy

Volumn 255, Issue 2, 2009, Pages 88-100

  Ulenikov, O N ^a   Bekhtereva, E S ^a   Leroy, C ^b   Gromova, O V ^b   Fomchenko, A L ^a  

^a TOMSK STATE UNIVERSITY   (Russian Federation)

^b UNIVERSITÉ DE BOURGOGNE   (France)

Author keywords

Force constants; Hydrogen sulfide; Intramolecular potential function

Indexed keywords

DIAGONALIZATION; FORCE CONSTANTS; HAMILTONIAN MATRIX; INTRAMOLECULAR POTENTIAL ENERGY; INTRAMOLECULAR POTENTIAL FUNCTION; ISOTOPIC SPECIES; LARGE DIMENSIONS; NUMERICAL CALCULATION; POLYATOMIC MOLECULES;

ATOMS; FORMALDEHYDE; HAMILTONIANS; HYDROGEN; HYDROGEN BONDS; MEATS; MOLECULES; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SULFUR DETERMINATION;

HYDROGEN SULFIDE;

EID: 67349145949     PISSN: 00222852     EISSN: 1096083X     Source Type: Journal    
DOI: 10.1016/j.jms.2009.02.016     Document Type: Article

References (69)

1. Senekowitsch J., Zilch A., Carter S., Werner H.-J., Rosmus P., and Botschwina P. Chem. Phys. 122 (1988) 375-386
2. Senekowitsch J., Carter S., Zilch A., Werner H.-J., Handy N.C., and Rosmus P. J. Chem. Phys. 90 (1989) 783-794
3. Martin J.M.L., Lee T.J., and Taylor P.R. J. Mol. Spectrosc. 160 (1993) 105-116
4. Lee T.J., Martin J.M.L., and Taylor P.R. J. Chem. Phys. 102 (1995) 254-261
5. Carter S., and Handy N.C. J. Mol. Spectrosc. 179 (1996) 65-72
6. Wang D., Shi Q., and Zhu Q.-S. J. Chem. Phys. 112 (2000) 9624-9631
7. Scnwenke D.W. Spectrochim. Acta A 58 (2002) 849-861
8. Gen Y.H. J. Chem. Phys. 121 (2004) 6334-6340
9. Mladenovic M., Botschwina P., and Puzzarini C. J. Phys. Chem. A110 (2006) 5520-5529
10. Whitehead R.J., and Handy N.C. J. Mol. Spectrosc. 55 (1975) 356-373
11. Tennyson J. Comput. Phys. Rep. 4 (1986) 1-36
12. Carter S., and Handy N.C. Comput. Phys. Rep. 5 (1986) 117-171
13. Bačić Z., and Light J.C. Annu. Rev. Phys. Chem. 40 (1989) 469-498
14. Sibert E.L. Int. Rev. Phys. Chem. 9 (1990) 1-27
15. Aoyagi M., and Gray S.K. J. Chem. Phys. 94 (1991) 195-207
16. Bramley M.J., and Handy N.C. J. Chem. Phys. 98 (1993) 1378-1397
17. Bramley M.J., and Carrington Jr. T. J. Chem. Phys. 99 (1993) 8519-8541
18. Zhang D.H., Wu Q., Zhang J.Z.H., von Dirke M., and Bacic Z. J. Chem. Phys. 102 (1995) 2315-2325
19. Carrington Jr. T. Encyclopedia of Computational Chemistry vol. 5 (1998), Wiley, New York
20. Scnwenke D.W., and Partridge H. Spectrochim. Acta A 57 (2001) 887-895
21. Yu H.G. J. Chem. Phys. 117 (2002) 2030-2037
22. Wang X.-G., and Carrington Jr. T. J. Chem. Phys. 118 (2003) 6946-6956
23. Jensen P. Comp. Phys. Report 1 (1983) 1-55
24. Jensen P. J. Mol. Spectrosc. 128 (1988) 478-501
25. Jensen P. J. Chem. Soc. Faraday Trans. 2 84 (1988) 1315-1340
26. J. Tennyson, S. Miller, J.R. Henderson, in: Methods in Computational Chemistry, vol. 4, Plenum, New York, 1992.
27. Hougen J.T., Bunker P.R., and Johns J.W.C. J. Mol. Spectrosc. 34 (1970) 136-172
28. Carney G.D., Sprandel L.L., and Kern C.W. Adv. Chem. Phys. 37 (1978) 305-379
29. Halonen L., and Carrington Jr. T. J. Chem. Phys. 88 (1988) 4171-4185
30. Wilson Jr. E.B., Decius J.C., and Cross P.C. The Theory of Infrared and Raman Vibrational Spectra (1955), McGraw Hill, New York-London-Toronto
31. Papoušek D., and Aliev M.R. Molecular Vibrational-Rotational Spectra (1982), Elsevier, Amsterdam-Oxford-New York
32. O.N. Ulenikov, E.S. Bekhtereva, O.V. Gromova, C. Leroy, S. Albert, S. Bauerecker, H. Hollenstein, M. Quack, in: Proc. 20th Int. Conf. High Resolution Molecular Spectroscopy, Prague, Chech Republic, 2008, p. 90.
33. O.N. Ulenikov, E.S. Bekhtereva, O.V. Gromova, C. Leroy, S. Albert, S. Bauerecker, H. Hollenstein, M. Quack, in: Proc. Latsis-Symposium Intramolecular Dynamics, Symmetry and Spectroscopy, Zurich, Switzerland, 2008, p. 6.
34. E.S. Bekhtereva, O.N. Ulenikov, E.A. Sinitsin, C. Leroy, in: Proc. 20th Coll. High Resolution Molecular Spectroscopy, Dijon, France, 2007, p. 334.
35. O.N. Ulenikov, E.S. Bekhtereva, O.V. Gromova, C. Leroy, S. Albert, S. Bauerecker, H. Hollenstein, M. Quack, in: Proc. 20th Coll. High Resolution Molecular Spectroscopy, Dijon, France, 2007, p. 288.
36. O.N. Ulenikov, E.S. Bekhtereva, C. Leroy, O.V. Gromova, J.-M. Flaud, in: Proc. 20th Coll. High Resolution Molecular Spectroscopy, Dijon, France, 2007, p. 335.
37. R. Ovsyannikov, P. Jensen, S.N. Yurchenko, W. Thiel, in: Proc. 20th Coll. High Resolution Molecular Spectroscopy, Dijon, France, 2007, p. 290.
38. Yurchenko S.N., Thiel W., and Jensen P. J. Mol. Spectrosc. 245 (2007) 126-140
39. Available from: .
40. Mladenović M. J. Chem. Phys. 112 (2000) 1070, 1082-1081, 1095
41. Ebrahimi H., and Tafazzoli M. Molec. Phys. 106 (2008) 643-648
42. Nielsen H.H. Rev. Mod. Phys. 23 (1951) 90-136
43. Efremov Yu.S., and Zhirnov N.I. Opt. Spectrosc. 49 (1980) 612-614
44. Špirko V., Jensen P., Bunker P.R., and Čejchan A. J. Mol. Spectrosc. 112 (1985) 183-202
45. Amat G., Nielsen H.H., and Tarrago G. Rotation-Vibration of Poliatomic Molecules (1971), Marsel Decker, New York
46. Brodersen S. J. Mol. Spectrosc. 145 (1991) 331-351
47. Brodersen S., and Zhilinskii B.I. J. Mol. Spectrosc. 172 (1995) 303-318
48. Kozin I.N., and Jensen P. J. Mol. Spectrosc. 163 (1994) 483-509
49. Polyansky O.L., Jensen P., and Tennison J. J. Mol. Spectrosc. 178 (1996) 184-188
50. Senekowitsch J., Carter S., Zilch A., Werner H.-J., Handy N.C., and Rosmus P. J. Chem. Phys. 90 (1989) 783-794
51. Tyuterev Vl.G., Tashkun S.A., and Schwenke D.W. Chem. Phys. Lett. 348 (2001) 223-234
52. O.N. Ulenikov, E.S. Bekhtereva, S. Albert, S. Bauerecker, H. Hollenstein, M. Quack, On the nine-dimentional potential energy surface of the methane molecule determined on the bases of experimental data, J. Chem. Phys., in preparation.
53. Ulenikov O.N., Malikova A.B., Koivusaari M., Alanko S., and Anttila R. J. Mol. Spectrosc. 176 (1996) 229-235
54. Lechuga-Fossat L., Flaud J.-M., Camy-Peyret C., and Johns J.W.C. Can. J. Phys. 62 (1984) 1889-1923
55. Ulenikov O.N., Onopenko G.A., Koivusaari M., Alanko S., and Anttila R. J. Mol. Spectrosc. 176 (1996) 229-235
56. Bykov A.D., Naumenko O.V., Smirnov M.A., Sinitsa L.N., Broun L.R., Crisp J., and Crisp D. Can. J. Phys. 72 (1994) 989-1000
57. Ulenikov O.N., Liu A.-W., Bekhtereva E.S., Gromova O.V., Hao L.-Y., and Hu S.-M. J. Mol. Spectrosc. 234 (2005) 270-278
58. Ulenikov O.N., Liu A.-W., Bekhtereva E.S., Gromova O.V., Hao L.-Y., and Hu S.-M. J. Mol. Spectrosc. 226 (2004) 57-70
59. Ulenikov O.N., Liu A.-W., Bekhtereva E.S., Grebneva S.V., Deng W.-P., Gromova O.V., and Hu S.-M. J. Mol. Spectrosc. 228 (2004) 110-119
60. Ding Y., Naumenko O., Hu S.-M., Zhu Q.-s., Bertseva E., and Campargue A. J. Mol. Spectrosc. 217 (2003) 222-238
61. Naumenko O., and Campargue A. J. Mol. Spectrosc. 209 (2001) 242-253
62. Flaud J.-M., Grosskloss R., Rai S.B., Stuber R., Demtröder W., Tate D.A., Wang L.-G., and Gallagher Th.F. J. Mol. Spectrosc. 172 (1995) 275-281
63. Vaittinen O., Biennier L., Campargue A., Flaud J.-M., and Halonen L. J. Mol. Spectrosc. 184 (1997) 288-299
64. Flaud J.-M., Vaittinen O., and Campargue A. J. Mol. Spectrosc. 190 (1998) 262-268
65. Naumenko O., and Campargue A. J. Mol. Spectrosc. 210 (2001) 224-232
66. Liu A.-W., Ulenikov O.N., Onopenko G.A., Gromova O.V., Bekhtereva E.S., Wan L., Hao L.-Y., Hu S.-M., and Flaud J.-M. J. Mol. Spectrosc. 238 (2006) 11-28
67. Ulenikov O.N., Liu A.-W., Bekhtereva E.S., Onopenko G.A., Gromova O.V., Wan L., Hu S.-M., and Flaud J.-M. J. Mol. Spectrosc. 240 (2006) 32-44
68. O.N. Ulenikov, E.S. Bekhtereva, A.L. Fomchenko, C. Leroy, J.-M. Flaud, On the intramolecular potential energy surface of the formaldehyde molecule, in preparation.
69. Bouwens R.J., Hammerschmidt J.A., Grzeskowiak M.M., Stegink T.A., Yorba P.M., and Polik W.F. J. Chem. Phys. 104 (1996) 460-479