An Eckart-Watson Hamiltonian for linear molecules in the rectilinear displacement w-coordinates and an application to HCN

Journal of Molecular Structure: THEOCHEM

Volumn 497, Issue 1-3, 2000, Pages 227-240

  Wang, F ^a   McCourt, F R W ^b   Von Nagy Felsobuki, E I ^c  

^a UNIVERSITY OF MELBOURNE   (Australia)

^b UNIVERSITY OF WATERLOO   (Canada)

^c UNIVERSITY OF NEWCASTLE   (Australia)

Author keywords

Eckart Watson Hamiltonian; Linear triatomics; Rectilinear displacement vibrational w coordinates; Vibrational solution algorithm

Indexed keywords

ALGORITHM; ARTICLE; CALCULATION; CHEMICAL ANALYSIS; CHEMICAL REACTION; ENERGY; VIBRATION;

EID: 0034143271     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(99)00373-5     Document Type: Article

References (52)

1. A.B. McCoy E.L. Sibert III J. Chem. Phys. 95 1991 3476
2. M.M. Law J.M. Hutson A. Ernesti Fitting Molecular Potential Energy Surfaces CCP6 1993 See, for example
3. R.J. Le Roy J.M. Hutson J. Chem. Phys. 87 1987 837
4. C. Bissonnette, D.C. Clary, Chem. Phys. 175 (1993) 23.
5. J.M. Hutson J. Phys. Chem. 96 1992 4237
6. J.M. Hutson J. Chem. Phys. 96 1992 6752
7. W. Jäger M.C.L. Gerry C. Bissonnette F.R.W. McCourt Faraday Disc. Chem. Soc. 97 1994 105
8. A. Dham F.R.W. McCourt W.J. Meath J. Chem. Phys. 103 1995 8477
9. C.E. Chuaui R.J. Le Roy A.R.W. McKellar J. Chem. Phys. 39 1994 101
10. R.J. Le Roy C. Bissonnette T.H. Wu A.K. Dham W.J. Meath Faraday Disc. Chem. Soc. 97 1994 81
11. G.D. Carney L.L. Sprandel C.W. Kern Adv. Chem. Phys. 37 1978 305
12. Z. Bacic J.C. Light Ann. Rev. Phys. Chem. 40 1989 469
13. P. Jensen Comput. Phys. Reports 1 1986 1
14. S. Carter N.C. Handy Comput. Phys. Reports 5 1986 115
15. D.J. Searles E.I. von Nagy-Felsobuki J. Chem. Phys. 95 1991 1107
16. J.K.G. Watson Mol. Phys. 15 1968 479
17. J.K.G. Watson Mol. Phys. 19 1970 465
18. J.K.G. Watson Mol. Phys. 79 1993 943
19. G.D. Carney R.N. Porter J. Chem. Phys. 60 1974 4251
20. G.D. Carney R.N. Porter J. Chem. Phys. 65 1976 3547
21. G.D. Carney R.N. Porter Phys. Rev. Lett. 45 1980 537
22. G.D. Carney S.R. Langhoff L.A. Curtiss J. Chem. Phys. 66 1977 3724
23. D.J. Searles E.I. von Nagy-Felsobuki Am. J. Phys. 56 1988 444
24. F. Wang D.J. Searles E.I. von Nagy-Felsobuki J. Mol. Struct. 272 1992 73
25. F. Wang E.I. von Nagy-Felsobuki Aust. J. Phys. 45 1992 651
26. F. Wang E.I. von Nagy-Felsobuki Mol. Phys. 77 1992 1197
27. F. Wang D.J. Searles E.I. von Nagy-Felsobuki J. Phys. Chem. 96 1992 6158
28. F. Wang E.I. von Nagy-Felsobuki Theor. Chim. Acta 88 1994 131
29. F. Wang, PhD thesis, Chemistry Department, The University of Newcastle, Australia, 1994.
30. F. Wang E.I. von Nagy-Felsobuki Spectrochimica Acta A 51 1995 1827
31. A. Sayvetz J. Chem. Phys. 7 1939 383
32. C. Eckart Phys. Rev. 47 1935 52
33. E.B. Wilson Jr. J.B. Howard J. Chem. Phys. 4 1936 260
34. J.T. Hougen J. Chem. Phys. 36 1962 519
35. G. Amat L. Henry Cah. Phys. 12 1958 273
36. A.T. Wong G.B. Bacskay Mol. Phys. 79 1993 819
37. J.F. Ogilvie Proc. R. Soc. London, Ser. A 378 1981 287
38. G.E. Forsythe M.A. Malcolm G.B. Moler Computer Methods for Mathematical Computations 1977 Prentice-Hall Englewood Cliffs, NJ
39. G.H. Golub, C.F. van Loan, Matrix Computations, John Hopkins University, 1983.
40. G. Strand G.J. Fix An Analysis of the Finite Element Method 1973 Prentice-Hall Englewood Cliffs, NJ
41. D.O. Harris G.O. Engerholm W. Gwinn J. Chem. Phys. 43 1965 1515
42. Z. Bacic J.C. Light J. Chem. Phys. 85 1986 4594
43. J.C. Light Z. Bačic J. Chem. Phys. 87 1987 4008
44. G. Bacskay, private communication, 1993.
45. A.M. Smith S.L. Coy W. Klemperer K.K. Lehmann J. Mol. Spectrosc. 134 1989 134
46. X. Yang C.A. Rogaski A.M. Wodtke J. Opt. Soc. Am. B: At. Mol. Phys. 7 1990 1835
47. D.M. Jonas X. Yang A.M. Wodtke J. Chem. Phys. 97 1992 2284
48. J.M. Bowman B. Gazdy J.A. Bentley T.J. Lee C.E. Dateo J. Chem. Phys. 99 1993 308
49. S. Carter N.C. Handy I.M. Mills Phil. Trans. R. Soc. London, Ser. A 332 1990 309
50. S. Carter N.C. Handy Mol. Phys. 47 1982 1445
51. S. Carter N.C. Handy B.T. Sutcliffe Mol. Phys. 49 1982 745
52. J.A. Bently J.M. Bowman B. Gazdy T.J. Lee C.E. Dateo Chem. Phys. Lett. 198 1992 563