A fitting program for molecules with two inequivalent methyl tops and a plane of symmetry at equilibrium: Application to new microwave and millimeter-wave measurements of methyl acetate

Journal of Molecular Spectroscopy

Volumn 269, Issue 2, 2011, Pages 211-225

  Tudorie, M ^a,e   Kleiner, I ^a   Hougen, J T ^b   Melandri, S ^c   Sutikdja, L W ^d   Stahl, W ^d  

^a LABORATOIRE INTERUNIVERSITAIRE DES SYSTÈMES ATMOSPHÉRIQUES   (France)

^b NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

^c UNIVERSITY OF BOLOGNA   (Italy)

^d RWTH AACHEN UNIVERSITY   (Germany)

^e UNIVERSITÉ LIBRE DE BRUXELLES   (Belgium)

Author keywords

G9 and G18 permutation inversion groups; Internal rotation; Least squares fit program; Methyl acetate; Rotational transitions; Two inequivalent C3v tops

Indexed keywords

G9 AND G18 PERMUTATION-INVERSION GROUPS; INTERNAL ROTATIONS; LEAST SQUARES FIT; METHYL ACETATE; ROTATIONAL TRANSITION;

CESIUM; DATA FLOW ANALYSIS; GROUND STATE; MEASUREMENT ERRORS; MILLIMETER WAVES; MOLECULES; ROTATION; VOLATILE FATTY ACIDS;

C (PROGRAMMING LANGUAGE);

EID: 80053572319     PISSN: 00222852     EISSN: 1096083X     Source Type: Journal    
DOI: 10.1016/j.jms.2011.07.005     Document Type: Article

References (35)

1. Z. Kisiel, Programs for ROtational SPEctroscopy. < http://www.ifpan.edu.pl/∼kisiel/prospe.htm >.
2. I. Kleiner, M. Godefroid, M. Herman, and A.R.W. McKellar J. Mol. Spectrosc. 142 1990 238 253
3. I. Kleiner, and J.T. Hougen J. Chem. Phys. 119 2003 5505 5509
4. V.V. Ilyushin, Z. Kisiel, L. Pszczółkowski, H. Mäder, and J.T. Hougen J. Mol. Spectrosc. 259 2010 26 38
5. V.V. Ilyushin, L.B. Favero, W. Caminati, and J.-U. Grabow ChemPhysChem 11 2010 2589 2593
6. I. Kleiner J. Mol. Spectrosc. 260 2010 1 18
7. H. Hartwig, and H. Dreizler Z. Naturforsch. 51a 1996 923 932
8. M. Schnell, J.T. Hougen, and J.-U. Grabow J. Mol. Spectrosc. 251 2008 38 55
9. P. Groner J. Mol. Spectrosc. 156 1992 164 189
10. P. Groner J. Chem. Phys. 107 1997 4483 4498
11. H.M. Pickett J. Mol. Spectrosc. 148 1991 371 377 See also SPFIT/SPCAT package. < http://spec.jpl.nasa.gov >
12. B.J. Drouin, J.C. Pearson, A. Walters, and V. Lattanzi J. Mol. Spectrosc. 240 2006 227 237
13. N. Ohashi, J.T. Hougen, R.D. Suenram, F.J. Lovas, Y. Kawashima, M. Fujitake, and J. Pyka J. Mol. Spectrosc. 227 2004 28 42
14. E. Herbst, J.K. Messer, F.C. De Lucia, and P. Helminger J. Mol. Spectrosc. 108 1984 42 57
15. Vadim Ilyushin, private communication.
16. Intel® Math Kernel Library. < http://software.intel.com/en-us/ intel-mkl />.
17. LAPACK - Linear Algebra PACKage. < http://www.netlib.org/lapack />.
18. J. Sheridan, W. Bossert, and A. Bauder J. Mol. Spectrosc. 80 1980 1 11
19. G. Williams, N.L. Owen, and J. Sheridan Trans. Faraday Soc. 67 1971 922 949
20. U. Andresen, H. Dreizler, J.-U. Grabow, and W. Stahl Rev. Sci. Instrum. 61 1990 3694 3699
21. I. Merke, W. Stahl, and H. Dreizler Z. Naturforsch. 49a 1994 490 496
22. S. Melandri, W. Caminati, L.B. Favero, A. Millemaggi, and P.G. Favero J. Mol. Struct. 352/353 1995 253 258
23. S. Melandri, G. Maccaferri, A. Maris, A. Millemaggi, W. Caminati, and P.G. Favero Chem. Phys. Lett. 261 1996 267 271
24. P.R. Bunker, and P. Jensen Molecular Symmetry and Spectroscopy 1998 NRC Research Press Ottawa
25. J.T. Hougen J. Mol. Spectrosc. 256 2009 170 185
26. C.C. Lin, and J.D. Swalen Rev. Mod. Phys. 31 1959 841 892
27. J.T. Hougen, I. Kleiner, and M. Godefroid J. Mol. Spectrosc. 163 1994 559 586
28. C.H. Bischof, B. Lang, and X.-.B. Sun ACM Trans. Math. Software 26 2000 602 616
29. Gaussian 09, Revision A.1, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, Ö. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian, Inc., Wallingford CT, 2009.
30. J.K.G. Watson J.R. Durig, Vibrational Spectra and Structure vol. 6 1977 Elsevier Amsterdam 1 90
31. D.F. Plusquellic, I. Kleiner, J. Demaison, R.D. Suenram, R.J. Lavrich, F.J. Lovas, G.T. Fraser, and V.V. Ilyushin J. Chem. Phys. 125 2006 104312-1 104312-13
32. J.E. Wollrab Rotational Spectra and Molecular Structure 1972 Academic Press New York
33. B.N. Taylor, C.E. Kuyatt, NIST Technical Note No. 1297, 1994. < http://www.nist.gov/pml/pubs/tn1297/index.cfm >.
34. J.T. Hougen, and N. Ohashi J. Mol. Spectrosc. 159 1993 363 387
35. M. Tudorie, I. Kleiner, M. Jahn, J.-U. Grabow, M. Goubet, Poster L7 Poznan, 2010 (21st International Conference on HRMS).