Submillimeterwave spectrum of CH2PH and equilibrium structures of CH2PH and CH2NH

Journal of Molecular Spectroscopy

Volumn 238, Issue 2, 2006, Pages 234-240

  Margules L ^a   Demaison, J ^a   Sreeja, P B ^a,b   Guillemin, J C ^b  

^a UNIVERSITÉ DES SCIENCES ET TECHNOLOGIES DE LILLE   (France)

^b UNIV RENNES   (France)

Author keywords

Ab initio; Anharmonic force field; CH2NH; CH2PH; Equilibrium structure; Submillimeterwave

Indexed keywords

CORRELATION METHODS; ORGANIC SOLVENTS; PARAMETER ESTIMATION; THEOREM PROVING;

AB INITIO; ANHARMONIC FORCE FIELDS; CH2NH; CH2PH; EQUILIBRIUM STRUCTURE; SUBMILLIMETERWAVE;

PHOSPHORUS COMPOUNDS;

EID: 33745921775     PISSN: 00222852     EISSN: 1096083X     Source Type: Journal    
DOI: 10.1016/j.jms.2006.05.008     Document Type: Article

References (49)

1. Hopkinson M.J., Kroto H., Nixon J.F., and Simmons N.P.C. J. Chem. Soc. Chem. Commun. (1976) 513-515
2. Kroto H., Nixon J.F., Ohno K., and Simmons N.P.C. J. Chem. Soc. Chem. Commun. (1980) 709
3. Kroto H., Nixon J.F., and Ohno K. J. Mol. Spectrosc. 90 (1981) 367-373
4. Brown R.D., Godfrey P.D., and McNaughton D. Aust. J. Chem. 34 (1981) 465-470
5. Dyall K.G., Godfrey P.D., and McNaughton D. Chem. Phys. 119 (1988) 185-188
6. Lacombe S., Gonbeau D., Cabioch J.L., Pellerin B., Denis J.M., and Pfister-Guillouzo G. J. Am. Chem. Soc. 110 (1988) 6964-6967
7. Atreya S.K. Atmospheres and Ionospheres of the Outer Planets and Their Satellites (1986), Springer Verlag, Berlin
8. Halonen L., and Duxbury G. J. Chem. Phys. 83 (1985) 2078-2090
9. Halonen L., Deeley C.M., and Mills I.M. J. Chem. Phys. 85 (1986) 692-696
10. Sumathi R. J. Mol. Struct. (Theochem) 364 (1996) 97-106
11. Zaki K., Gélizé-Duvignau M., and Pouchan C. J. Chim. Phys. (Paris) 94 (1997) 37-53
12. McConnell R.L., and Coover Jr. H.W. J. Org. Chem. 24 (1959) 630-635
13. L.C. Hamilton, Regression with Graphics, Belmont, CA, 1992 (Chapter 6).
14. Bakri B., Møllendal H., Margulès L., Petitprez D., Wlodarczak G., and Demaison J. J. Mol. Spectrosc. 215 (2002) 312-316
15. Watson J.K.G. In: Durig J.R. (Ed). Vibrational Spectra and Structure vol. 6 (1977), Elsevier, Amsterdam 1-89
16. Watson J.K.G. J. Chem. Phys. 98 (1993) 5302-5309
17. Demaison J., Leguennec M., Wlodarczak G., and Van Eijck B.P. J. Mol. Spectrosc. 159 (1993) 357-362
18. Møller C., and Plesset M.S. Phys. Rev. 46 (1934) 618-622
19. Purvis III G.D., and Bartlett R.J. J. Chem. Phys. 76 (1982) 1910-1918
20. Raghavachari K., Trucks G.W., Pople J.A., and Head-Gordon M. Chem. Phys. Lett. 157 (1989) 479-483
21. Kohn W., and Sham L.J. Phys. Rev. A 140 (1965) 1133-1138
22. Becke A.D. J. Chem. Phys. 98 (1993) 5648-5652
23. Lee C.T., Yang W.T., and Parr R.G. Phys. Rev. B 37 (1988) 785-789
24. Dunning Jr. T.H. J. Chem. Phys. 90 (1989) 1007-1023
25. Dunning Jr. T.H., Peterson K.A., and Wilson A.K. J. Chem. Phys. 114 (2001) 9244-9253
26. Kendall R.A., Dunning Jr. T.H., and Harrison R.J. J. Chem. Phys. 96 (1992) 6796-6806
27. Peterson K.A., and Dunning Jr. T.H. J. Chem. Phys. 117 (2002) 10548-10560
28. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 6/19/03, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information.
29. MOLPRO 2000 is a package of ab initio programs written by H.-J. Werner and P.J. Knowles, with contributions from R.D. Amos, A. Bernhardsson, A. Berning, P. Celani, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, T. Korona, R. Lindh, A.W. Lloyd, S.J. McNicholas, F.R. Manby, W. Meyer, M.E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, G. Rauhut, M. Schütz, H. Stoll, A.J. Stone, R. Tarroni, and T. Thorsteinsson.
30. Hampel C., Peterson K.A., and Werner H.-J. Chem. Phys. Lett. 190 (1992) 1-12 and references therein
31. Deegan M.J.O., and Knowles P.J. Chem. Phys. Lett. 227 (1994) 321-326
32. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Strat- mann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Ragh- avachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al- Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, GAUSSIAN03, Revision B.04, Gaussian Inc., Pittsburgh, PA, 2003.
33. Lee T.J., and Taylor P.R. Int. J. Quant. Chem. Symp. 23 (1989) 199-207
34. Margulès L., Demaison J., and Rudolph H.D. J. Mol. Struct. 599 (2001) 23-30
35. Demaison J., Boggs J.E., and Rudolph H.D. J. Mol. Struct. 645-646 (2003) 145-153
36. Breidung J., Demaison J., D'Eu J.-F., Margulès L., Collet D., Mkadmi E.B., Perrin A., and Thiel W. J. Mol. Spectrosc. 228 (2004) 7-22
37. H. Krause, D. Sutter, M.H. Palmer, Z. Naturforsch. 44a (1990) 1063-1078.
38. Gauss J., Ruud K., and Helgaker T. J. Chem. Phys. 105 (1996) 2804-2812
39. Gordy W., and Cook R.L. Microwave Molecular Spectra (1984), Wiley, New York Chap. XI
40. Schneider W., and Thiel W. Chem. Phys. Lett. 157 (1989) 367-373
41. Papousek D., and Aliev M.R. Molecular Vibrational-Rotational Spectra (1982), Elsevier, Amsterdam
42. Halonen L., and Duxbury G. J. Chem. Phys. 83 (1985) 2091-2096
43. Belsley D.A. Conditioning diagnostics (1991), Wiley, New York
44. Bartell L.S., Romanesko D.J., and Wong T.C. In: Sim G.A., and Sutton L.E. (Eds). Chemical Society Specialist periodical Report N° 20 Molecular Structure by Diffraction Methods (1975), The Chemical Society, London
45. McKean D.C. Chem. Soc. Rev. 7 (1978) 399-422
46. Demaison J., and Wlodarczak G. Struct. Chem. 5 (1994) 57-66
47. Demaison J., Margulès L., and Boggs J.E. Chem. Phys. 260 (2000) 65-81
48. Koput J., Jabs W., and Winn M. Chem. Phys. Lett. 295 (1998) 462-466
49. Puzzarini C., and Gambi A. J. Phys. Chem. A108 (2004) 4138-4145