Infrared spectra of 12CF2=12CH2 and 12CF2=13CH2, Quantum-chemical calculations of anharmonicity, and analyses of resonances

Journal of Physical Chemistry A

Volumn 114, Issue 18, 2010, Pages 5728-5742

  McKean, Donald C ^a   Van Der Veken, Benjamin V D ^b   Herrebout, Wouter ^b   Law, Mark M ^c   Brenner, Michael J ^d   Nemchick, Deacon J ^d   Craig, Norman C ^d  

^a UNIVERSITY OF EDINBURGH   (United Kingdom)

^b UNIVERSITY OF ANTWERP   (Belgium)

^c UNIVERSITY OF ABERDEEN   (United Kingdom)

^d OBERLIN COLLEGE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ANHARMONICITIES; ANHARMONICITY CONSTANTS; COMBINATION BANDS; EQUILIBRIUM BOND LENGTH; FERMI RESONANCES; FUNDAMENTAL FREQUENCIES; HARMONIC FREQUENCY; INFRARED SPECTRUM; ISOTOPOMERS; LIQUID ARGON; MP2 CALCULATIONS; QUANTUM-CHEMICAL CALCULATION; SECOND ORDERS; STRETCHING FREQUENCY;

ARGON; BOND LENGTH; FERMIONS; FREONS; LIQUEFIED GASES; QUANTUM CHEMISTRY; RESONANCE;

INFRARED SPECTROSCOPY;

EID: 77952233333     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp100438z     Document Type: Article

References (43)

1. Torkington, P.; Thompson, H. W. Trans. Farad. Soc. 1945, 41, 236
2. Edgell, W. F.; Byrd, W. E. J. Chem. Phys. 1949, 17, 740-741
3. Smith, D. C.; Nielsen, J. R.; Claassen, H. H. J. Chem. Phys. 1950, 18, 326-331
4. Edgell, W. F.; Ultee, C. J. J. Chem. Phys. 1954, 22, 1983-1992
5. McKean, D. C. Spectrochim. Acta 1975, 31A, 1167-1186
6. Oskam, A.; Elst, R. J. Roy Neth. Chem. Soc. 1975, 94, 143-148
7. Jeng, M. L. H.; Alt, B. S. J. Phys. Chem. 1990, 94, 481-4855. Ar matrix.
8. Duncan, J. L.; Nivellini, G. D.; Tullini, F.; Fusina, L. Chem. Phys. Lett. 1990, 165, 362-368
9. Duncan, J. L.; Robertson, G. E. J. Mol. Spectrosc. 1991, 145, 251-261
10. Jiang, H.; Appadoo, D.; Robertson, E.; McNaughton, D. J. Comput. Chem. 2002, 23, 1220-1225
11. Duxbury, G.; Herman, H. J. Phys. B 1978, 11, 935-949
12. Lafferty, W. J.; Sattler, J. P.; Worchesky, T. L.; Ritter, K. J. J. Mol. Spectrosc. 1981, 87, 416-428
13. Gambi, A.; Visinoni, R.; Giorganni, S; De Lorenzi, A. J. Mol. Spectrosc. 1991, 145, 270-277
14. De Lorenzi, A.; Visinoni, R.; Stoppa, P.; Ghersetti, S. J. Mol. Spectrosc. 1993, 151, 322-333
15. Visinoni, R.; Giorganni, S; Gambi, A.; De Lorenzi, A.; Ghersetti, S. J. Mol. Spectrosc. 1993, 157, 382-390
16. De Lorenzi, A.; Giorganni, S; Gambi, A.; Ghersetti, S. J. Mol. Spectrosc. 1993, 160, 446-455
17. Zerbe-Foese, H.; Guarniere, A.; Stiefvater, O. L. Z. Naturforsch. 1996, 51a, 53-62
18. Stiefvater, O. L. Z. Naturforsch. 1996, 51a, 851-858
19. Wang, W. F.; Tan, T. L.; Ong, P. P. J. Mol. Spectrosc. 1997, 181, 11-17
20. Kagel, R. O.; Powell, D. L.; Overend, J.; Ramos, M. N.; Basel, A. B. M. S.; Bruns, R. E. J. Chem. Phys. 1982, 77, 1099-1106
21. Andrews, G. H.; Guillory, W. A. J. Chem. Phys. 1973, 59, 1563-1564
22. McKean, D. C.; Law, M. M.; Groner, P.; Conrad, A.; Tubergen, M. J.; Moore, M. C.; Craig, N. C., to be submitted for publication.
23. Craig, N. C.; Petersen, K. L.; McKean, D. C. J. Phys. Chem. A 2002, 106, 9658-6369
24. McKean, D. C.; Craig, N. C.; Panchenko, Yu. N. J. Phys. Chem. A 2006, 110, 8044-8059
25. McKean, D. C.; Craig, N. C.; Law, M. M. J. Phys. Chem. A 2008, 112, 6760-6771
26. McKean, D. C.; Craig, N. C.; Law, M. M. J. Phys. Chem. A 2008, 112, 10006-10016
27. Van der Veken, B. J. Low-Temperature Molecular Spectroscopy; Faust, R., Ed.; Kluwer Academic Publishers: Dordrecht, The Netherlands, 1996; p 371.
28. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; 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.; Gonzalez, C.; Pople, J. A. Gaussian 03. Revision C.02; Gaussian, Inc.: Wallingford CT, 2004.
29. Craig, N. C.; Anderson, G. J.; Cuellar-Ferreira, E.; Koepke, J. W.; Martyn, P. H. Spectrochim. Acta 1972, 28A, 1175-1193
30. 12). This different numbering called for care in interpretation.
31. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007-1023
32. Woon, D. F.; Dunning, T. H. J. Chem. Phys. 1993, 98, 1358-1371
33. The use of this keyword DelFre=100 was possible in the earlier version of G03revC.02 employed, not in a later one.
34. Califano, S. Vibrational States; Wiley: London, 1976.
35. Law, M. M.; Duncan, J. L. Chem. Phys. Lett. 1993, 212, 172-176
36. Law, M. M., manuscript in preparation.
37. Lehmann, K. K. Mol. Phys. 1989, 66, 1129-1137
38. Lehmann, K. K. Mol. Phys. 1992, 75, 739-739
39. Law, M. M. Ph.D Thesis, University of Aberdeen: 1993.
40. 366, which has a resonant denominator. Removing the offending terms yields K * (and hence W*) values. (36)
41. -1) in the frequency data used made for very low accuracy in the estimate.
42. Demaison, J.; Rudolph, H. D. J. Mol. Spectrosc. 2008, 248, 66-76 We have corrected an erroneous power of 10 in the linear term in this expression
43. Martin, J. M. L.; Lee, T. J.; Taylor, P. R.; Francois, J.-P. J. Chem. Phys. 1995, 103, 2589-2602