Determination of spectroscopic constants and anharmonic force-fields for HOCl and DOCl using scaled external correlation

Journal of Molecular Structure: THEOCHEM

Volumn 487, Issue 1-2, 1999, Pages 75-85

  Zhang, H ^a   Ramachandran, B ^a   Senekowitsch, J ^b   Wyatt, R E ^c  

^a LOUISIANA TECH UNIVERSITY   (United States)

^b D 61440   (Germany)

^c UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

DOCl; Force fields; HOCl; Scaled external correlation; Spectroscopic constants

Indexed keywords

ACCURACY; CALCULATION; CHEMICAL ANALYSIS; CHEMICAL REACTION; CONFERENCE PAPER; PHYSICAL CHEMISTRY; TECHNIQUE;

EID: 0033578767     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(99)00142-6     Document Type: Conference Paper

References (46)

1. Partridge H., Schwenke D.W. J. Chem. Phys. 106:1997;4618.
2. Kedziora G.S., Shavitt I. J. Chem. Phys. 106:1997;8733.
3. Peterson K.A. Spectrochim. Acta A. 53:1997;1051.
4. Koput J., Peterson K.A. Chem. Phys. Lett. 283:1998;139.
5. Skokov S., Peterson K.A., Bowman J.M. J. Chem. Phys. 109:1998;2662.
6. Dunning T.H. Jr. J. Chem. Phys. 90:1989;1007.
7. Kendall R.A., Dunning T.H. Jr., Harrison R.A. J. Chem. Phys. 96:1992;6796.
8. Woon D.E., Dunning T.H. Jr. J. Chem. Phys. 98:1993;1358.
9. Peterson K.A., Woon D.E., Dunning T.H. Jr. J. Chem. Phys. 100:1994;7410.
10. Wilson A.K., van Mourik T., Dunning T.H. Jr. Theochem. 388:1996;339.
11. Lee T.J., Scuseria G.E. Langhoff S.R. Quantum, Mechanical Electronic Structure Calculations with Chemical Accuracy. 1995;Kluwer Academic, Dordrecht.
12. Werner H.-J. Adv. Chem. Phys. 69:(Part II):1987;1.
13. Blomberg M.R.A., Seigbahn P.E.M. J. Chem. Phys. 78:1983;5682.
14. Simons J. J. Phys. Chem. 93:1989;626.
15. Langhoff S.R., Davidson E.R., Int. J. Quant. Chem. 8:1974;61.
16. Werner H.J., Knowles P.J. J. Chem. Phys. 89:1988;5803.
17. Knowles P.J., Werner H.-J. Chem. Phys. Lett. 145:1988;514.
18. Brown F.B., Truhlar D.G. Chem. Phys. Lett. 117:1985;307.
19. Schwenke D.W., Steckler R., Brown F.B., Truhlar D.G. J. Chem. Phys. 84:1986;5706.
20. Yu C.H., Kouri D.J., Zhao M., Truhlar D.G., Schwenke D.W. Chem. Phys. Lett. 157:1989;491.
21. Lynch G.C., Steckler R., Schwenke D.W., Varandas A.J.C., Truhlar D.G., Garrett B.C. J. Chem. Phys. 94:1991;7136.
22. Mielke S.L., Lynch G.C., Truhlar D.G., Schwenke D.W. Chem. Phys. Lett. 213:1993;10.
23. Mielke S.L., Lynch G.C., Truhlar D.G., Schwenke D.W. Chem. Phys. Lett. 217:1994;173. Erratum.
24. Schwenke D.W., Tucker S.C., Steckler R., Brown F.B., Lynch G.C., Truhlar D.G. J. Chem. Phys. 90:1989;3110.
25. Ramachandran B., Senekowitsch J., Wyatt R.E. Chem. Phys. Lett. 270:1997;387.
26. Allison T.C., Ramachandran B., Senekowitsch J., Truhlar D.G., Wyatt R.E. Theochem. 454:1998;307.
27. B. Ramachandran, E.A. Schrader III, J. Senekowitsch, R.E. Wyatt, J. Chem. Phys. (1999) in press.
28. Lafferty W.J., Olson W.B. J. Mol. Spectrosc. 120:1986;359.
29. Deeley C.M., Mills I.M. J. Mol. Spectrosc. 114:1985;368.
30. Carlotti M., Di Lonardo G., Fusina L., Trombetti A., Carli B. J. Mol. Spectrosc. 141:1990;29.
31. Cavazza F., Di Lonardo G., Escribano R., Fuzina L., Gomez P.G., Ortigoso J. J. Mol. Spectrosc. 159:1993;395.
32. Azzolini C., Cavazza F., Crovetti G., Di Lonardo G., Frulla R., Escribano R., Fusina L. J. Mol. Spectrosc. 168:1994;494.
33. Escribano E.M., Di Lonardo G., Fusina L. Chem. Phys. Lett. 259:1996;614.
34. Abel B., Hamann H., Kachanov A.A., Troe J. J. Chem. Phys. 104:1996;3189.
35. Botschwina P. Chem. Phys. 40:1979;33.
36. Halonen L., Ha T.K. J. Chem. Phys. 88:1988;3775.
37. Deeley C.M. J. Mol. Spectrosc. 122:1987;481.
38. MOLPRO92 is a package of quantum chemistry programs written by H.-J. Werner and P.J. Knowles with contributions from J. Almlof, R. Amos, S. Elbert, K. Hampel, W. Meyer, K. Peterson, R. Pitzer, and A. Stone. The current version of this program is MOLPRO96.
39. Shavitt I. Dykstra C.E. Advanced Theories and Computational Approaches to the Electronic Structure of Molecules. 1984;Reidel, Dordrecht.
40. Varandas A.J.C. J. Chem. Phys. 90:1989;4379.
41. Simmons J., Parr R.G., Finlan J.M. J. Chem. Phys. 59:1975;3229.
42. Huber K.P., Herzberg G. Constants of Diatomic Molecules. 1979;Van Nostrand Reinhold, New York.
43. SURFIT is described in "Spektroskopische Eigenschaften aus elektronischen Wellenfunktionen", Jorg Senekowitsch, PhD Thesis, Johann Wolfgang Goethe Universitat, Frankfurt am Main, Germany, 1988.
44. Gaw J.F., Willetts A., Green W.H., Handy N.C. Bowman J.M. Advances in Molecular Vibrations and Collision Dynamics. 1990;JAI Press, Greenwich, CT.
45. Hoy A.R., Mills I.M., Strey G. Mol. Phys. 24:1972;1265.
46. Papousek D., Aliev M.R. Molecular Vibrational-Rotational Spectra: Theory and Applications of High Resolution Infrared, Microwave, and Raman Spectroscopy of Polyatomic Molecules. 1982;Elsevier, Amsterdam.