Infrared spectra, integrated band intensities, and anharmonic force field of H2C=CHF

Journal of Physical Chemistry A

Volumn 113, Issue 8, 2009, Pages 1497-1504

  Stoppa, Paolo ^a   Charmet, Andrea Pietropolli ^a   Tasinato, Nicola ^a   Giorgianni, Santi ^a   Gambi, Alberto ^b  

^a CA' FOSCARI UNIVERSITY OF VENICE   (Italy)

^b UNIVERSITY OF UDINE   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONIC FORCE FIELDS; ANHARMONIC FORCES; BAND INTENSITIES; BASIS SETS; CALCULATED VALUES; CCSD (T) CALCULATIONS; COMBINATION BANDS; COUPLED CLUSTERS; EXPERIMENTAL DATUM; GAS-PHASE; HARMONIC FORCE FIELDS; HIGH-LEVEL AB INITIO CALCULATIONS; INFRARED BAND INTENSITIES; INFRARED SPECTRUM; QUANTUM CHEMICAL CALCULATIONS; ROTATIONAL STRUCTURES; SPECTROSCOPIC PARAMETERS; VINYL FLUORIDES;

QUANTUM CHEMISTRY; SPECTROSCOPIC ANALYSIS; SPECTRUM ANALYSIS; TABLE LOOKUP;

INFRARED SPECTROSCOPY;

EID: 63849186019     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp808556e     Document Type: Article

References (33)

1. T orkington, P.; Thompson, H. W. Trans. Faraday Soc. 1945, 41, 236-245.
2. Scherer, J. R.; Potts, W. J. J. Chem. Phys. 1959, 31, 1691-1692.
3. McKean, D. C. Spectrochim. Acta 1975, 31A, 1167-1186.
4. Elst, R.; Oskam, A. J. Mol. Spectrosc. 1971, 39, 357-363.
5. Morgan, H. W.; Goldstein, J. H. J. Chem. Phys. 1959, 30, 1025- 1028.
6. Gerry, M. C. L. J. Mol. Spectrosc. 1973, 45, 71-78.
7. Hayashi, M.; Inagusa, T. J. Mol. Spectrosc. 1989, 138, 135-140.
8. Stoppa, P.; Giorgianni, S.; Gambi, A.; De Lorenzi, A.; Ghersetti, S. Mol. Phys. 1995, 84, 281-290.
9. Smith, B. J., Jr.; Radom, L. J. Chem. Phys. 1992, 97, 6113-6120.
10. Demaison, J. J. Mol. Spectrosc. 2006, 239, 201-207.
11. Sekusak, S.; Liedl, K. R.; Sabljic, A. J. Phys. Chem. A 1998, 102, 1583-1594.
12. Ljubic, I.; Sabljic̀, A. J. Phys. Chem. A 2002, 106, 4745-1757.
13. Gambi, A.; De Lorenzi, A.; Giorgianni, S.; Stoppa, P. J. Mol. Spectrosc. 1995, 171, 504-512.
14. De Lorenzi, A.; Giorgianni, S.; Stoppa, P.; Gambi, A. Mol. Phys. 1996, 87, 581-591.
15. Gambi, A.; De Lorenzi, A.; Giorgianni, S. J. Mol. Spectrosc. 1997, 182, 378-384.
16. Stoppa, P.; Pietropolli Charmet, A.; Visinoni, R.; Giorgianni, S. Mol. Phys. 2005, 103, 657-666.
17. Tasinato, N.; Stoppa, P.; Pietropolli Charmet, A.; Giorgianni, S.; Gambi, A. J. Phys. Chem. A 2006, 110, 13412-13418.
18. Purvis, G. D., Ill; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910- 1918.
19. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479-483.
20. Dunning, T. H., Jr J. Chem. Phys. 1989, 90, 1007-1023.
21. Wilson, A. K.; Woon, D. E.; Peterson, K. A.; Dunning, T. H., Jr J. Chem. Phys. 1999, 110, 7667-7676.
22. Schneider, W.; Thiel, W. Chem. Phys. Lett. 1989, 157, 367-373.
23. Stanton, J. F.; Gauss, J.; Watts, J. D.; Szalay, P. G.; Bartlett, R. J. with contributions from Auer, A. A.; Bernholdt, D. E.; Christiansen, O.; Harding, M. E.; Heckert, M.; Heun, O.; Huber, C; Jonsson, D.; Juselius, J.; Lauderdale, W. J.; Metzroth, T.; Michauk, C; O'Neill, D. P.; Price, D. R.; Ruud, K.; Schiffmann, F.; Varner, M. E.; Vázquez, J. and the integral packages MOLECULE(Almlöf, J. and Taylor, P. R.), PROPS(Taylor, P. R.), and ABACUS(Helgaker, T.; Jensen, H. J. Aa.; J0rgensen, P. and Olsen, J.). For the current version, see http://www.aces2.de.
24. MOLPRO(version 2002.6) is a package of ab initio programs written by Werner, H. -J.; Knowles, P. J. with contributions of Amos, R. D.; Bernhardsson, A.; Celani, P.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C; Hetzer, G.; Korona, T.; Lindh, R.; Lloyd, A. W.; McNicholas, S. J.; Manby, F. R.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Rauhut, G.; Schiitz, M.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.
25. Eckert, F.; Pulay, P.; Werner, H.-J. J. Comput. Chem. 1997, 18, 1473-1483.
26. Nemtchinov, V.; Varanasi, P. J. Quant. Spectrosc. Radiat. Transfer 2004, 83, 285-294.
27. Bak, K. L.; Gauss, J.; J0rgensen, P.; Olsen, J.; Helgaker, T.; Stanton, J. F. J. Chem. Phys. 2001, 114, 6548-6556.
28. Allen, W. D.; Császár, A. G.; Horner, D. A. J. Am. Chem. Soc. 1992, 114, 6834-6849.
29. Mills, I. M. Molecular Spectroscopy: Modern Research; Narahari Rao, K.; Mathews, C. W., Eds.; Acadamic: New York, 1972.
30. Papoušek,D.; Aliev,M. R. Molecular Vibrational-Rotational Spectra; Elsevier: Amsterdam, 1982.
31. Mills, I. M.; Robiette, A. G. Mol. Phys. 1985, 56, 743-765.
32. Lehmann, K. K. Mol. Phys. 1989, 66, 1129-1137. Erratum 1992, 75, 739.
33. Watson, J. K. G. Vibrational Spectra and Structure; Elsevier: Amsterdam, 1977; Vol. 6.