The infrared spectrum of isothiazole in the range 600-1500 cm-1 including a high-resolution study of the ν11(A′) band at 818cm-1 and the ν16(A″) band at 727cm -1, together with ab initio studies of the full spectrum

Molecular Physics

Volumn 102, Issue 14-15, 2004, Pages 1583-1595

  Hegelund, F ^a   Larsen, R Wugt ^b   Aitken, R A ^c   Kraus, H ^c   Nicolaisen, F M ^d   Palmer, M H ^e  

^a AARHUS UNIVERSITY   (Denmark)

^b LUND UNIVERSITY   (Sweden)

^c UNIVERSITY OF ST ANDREWS   (United Kingdom)

^d UNIVERSITY OF COPENHAGEN   (Denmark)

^e UNIVERSITY OF EDINBURGH   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPOSITION; FREQUENCIES; HAMILTONIANS; HARMONIC ANALYSIS; INFRARED SPECTROSCOPY; MOLECULAR STRUCTURE; OPTICAL RESOLVING POWER; PHASE TRANSITIONS; VIBRATION MEASUREMENT;

ANHARMONIC FREQUENCY; CENTRIFUGAL DISTORTIONS; GAS PHASE; MICROWAVE SPECTRA; SPECTRAL DATA;

ORGANIC COMPOUNDS;

EID: 9144262695     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/00268970412331287052     Document Type: Conference Paper

References (31)

1. WARDLEY, A., WILLIAMS, V. E., OWEN, N. L., and SHERIDAN, J., 1967, Nature, 216, 1301.
2. BUTTERWORTH, I., 1979, Microwave studies of some heterocyclic molecules, Thesis, University of Wales, Bangor.
3. WIESE, J., and SUTTER, D. H., 1980, Z. Naturf. (a), 35, 712.
4. GRIPP, J., KRETSCHMER, U., and DREIZLER, H., 1994, Z. Naturf. (a), 49, 1059.
5. KRETSCHMER, U., 1995, Ber. Bunsenges. phys. Chem., 99, 891.
6. SCHULTZ, G., HARGITTAI, I., and FRIEDMAN, P., 1988, J. molec. Struct., 176, 61.
7. CALIFANO, S., PIACENTI, F., and SBRANA, G., 1964, Spectrochim. Acta, 20, 339.
8. MEYER, J.-L., DAVIDOVICS, G., CHOUTEAU, J., POITE, J.-C., and ROGGERO, J., 1971, Can. J. Chem., 49, 2254.
9. MILLE, G., METZGER, J., POUCHAN, C., and CHAILLET, M., 1975, Spectrochim. Acta, 31A, 1115.
10. MILLE, G., CHOUTEAU, J., AVIGNON, T., and BOUSCASSE, L., Can. J. Chem., 54, 3850.
11. EL-AZHARY, A. A., and SUTER, H. U., 1995, J. phys. Chem., 99, 12751.
12. WILLE, F., SCHWAB, F., SCHMITZER, W., and JOCHUM, C., 1977, Chem. Ber., 110, 264.
13. GUELACHVILI, G., 1983, J. opt. Soc. Am., 73, 137.
14. BROWN, L. R., and TOTH, R. A., 1985, J. opt. Soc. Am. B, 2, 842.
15. PALMER, M. H., WUGT LARSEN, R., and HEGELUND, F., Molec. Phys., 102, 1569.
16. NAKAGAWA, T., and OVEREND, J. J., 1974, Molec. Spectrosc., 50, 333.
17. WATSON, J. K. G., 1977, Vibrational Spectra and Structure, edited by J. Durig (Amsterdam: Elsevier), p. 1.
18. HEGELUND, F., WUGT LARSEN, R., NELANDER, B., CHRISTEN, D., and PALMER, M. H., 2003, J. molec. Spectrosc., 217, 9.
19. PALMER, M. H., and GUEST, M. F., 2003, Chem. Phys., 291, 287.
20. PALMER, M. H., and WILSON, P. J., 2003, Molec. Phys., 101, 2391.
21. DUPUIS, M., SPANGLER, D., and WENDELOSKI, J. J., NRCC Software Catalog, vol. 1, GAMESS, Program (QG01).
22. GUEST, M. F., VAN LENTHE, J. H., KENDRICK, J., SCHOFFEL, K., and SHERWOOD, P., 2000, with contributions from R. D. Amos, R. J. Buenker, H. J. J. van Dam, M. Dupuis, N. C. Handy, I. H. Hillier, P. J. Knowles, V. Bonacic-Koutecky, W. von Niessen, R. J. Harrison, A. P. Rendell, V. R. Saunders, A. J. Stone, D. J. Tozer and A. H. de Vries, Users Guide and Reference Manual, Version 6, CFS Ltd., CLRC Daresbury Laboratory.
23. FRISCH, M. J., TRUCKS, G. W., SCHLEGEL, H. B., SCUSERIA, G. E., ROBB, M. A., CHEESEMAN, J. R., ZAKRZEWSKI, V. G., MONTGOMERY, JR., J. A., STRATMANN, R. E., BURANT, J. C., DAPPRICH, S., MILLAM, J. M., DANIELS, A. D., KUDIN, K. N., STRAIN, M. C., FARKAS, O., TOMASI, J., BARONE, V., COSSI, M., CAMMI, R., MENNUCCI, B., POMELLI, C., ADAMO, C., CLIFFORD, S., OCHTERSKI, J., PETERSSON, G. A., AYALA, P. Y., CUI, Q., MOROKUMA, K., MALICK, D. K., RABUCK, A. D., RAGHAVACHARI, K., FORESMAN, J. B., CIOSLOWSKI, J., ORTIZ, J. V., BABOUL, A. G., STEFANOV, B. B., LIU, G., LIASHENKO, A., PISKORZ, P., KOMAROMI, I., GOMPERTS, R., MARTIN, R. L., Fox, D. J., KEITH, T., AL-LAHAM, M. A., PENG, C. Y., NANAYAKKARA, A., CHALLACOMBE, M., GILL, P. M. W., JOHNSON, B., CHEN, W., WONG, M. W., ANDRES, J. L., GONZALEZ, C., HEAD-GORDON, M., REPLOGLE, E. S., and POPLE, J. A., 1998, Gaussian 98 (Pittsburgh, PA: Gaussian, Inc.).
24. DUNNING, T. H., 1971, J. chem. Phys., 55, 716.
25. MCLEAN, A. D., and CHANDLER, G. S., 1980, J. chem. Phys., 72, 5639.
26. AHLRICHS, R., and TAYLOR, P. R., 1981, J. chem. Phys., 78, 315.
27. DUNNING, T. H., 1989, J. chem. Phys., 90, 1007.
28. WOON, D. E., and DUNNING, T. H., 1995, J. chem. Phys., 103, 4572.
29. PAWLOWSKI, F., JØRGENSEN, P., OLSEN, J., HEGELUND, F., HELGAKER, T., GAUSS, J., BAK, K. L., and STANTON, J.F., 2002, J. chem. Phys., 116, 6482.
30. BAK, K. L., GAUSS, J., JØRGENSEN, P., OLSEN, J., HELGAKER, T., and STANTON, J. F., 2001, J. chem. Phys., 114, 6548.
31. WUGT LARSEN, R., PAWLOWSKI, F., HEGELUND, F., JØRGENSEN, P., GAUSS, J., and NELANDER, B., 2003, Phys. Chem. chem. Phys., 5, 5031.