Infrared spectra of CF2 = CHD and CF2 = CD 2: Scaled quantum-chemical force fields and an equilibrium structure for 1,1-difluoroethylene

Journal of Physical Chemistry A

Volumn 114, Issue 34, 2010, Pages 9309-9318

  McKean, Donald C ^a   Law, Mark M ^b   Groner, Peter ^c   Conrad, Andrew R ^d   Tubergen, Michael J ^d   Feller, David ^e   Moore, Michael C ^f   Craig, Norman C ^f  

^a UNIVERSITY OF EDINBURGH   (United Kingdom)

^b UNIVERSITY OF ABERDEEN   (United Kingdom)

^c UNIVERSITY OF MISSOURI KANSAS CITY   (United States)

^d KENT STATE UNIVERSITY   (United States)

^e WASHINGTON STATE UNIVERSITY   (United States)

^f OBERLIN COLLEGE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; ANHARMONIC; ANHARMONICITY CONSTANTS; CENTRIFUGAL DISTORTION CONSTANTS; DIFLUOROETHYLENE; EQUILIBRIUM STRUCTURES; FERMI RESONANCES; GASPHASE; HARMONIC FORCE; HARMONIC FORCE FIELDS; HARMONIC FREQUENCY; INFRARED SPECTRUM; INTERACTION FORCES; ISOTOPIC SPECIES; ISOTOPOMERS; MICROWAVE SPECTRUM; NEW HIGH; OUT-OF-PLANE; QUANTUM-CHEMICAL FORCE FIELDS; SCALE FACTOR; WAGGING MODES;

CALCULATIONS; CENTRIFUGATION; ISOTOPES; MICROWAVE SPECTROSCOPY; RESONANCE; SPECTROSCOPY;

HARMONIC ANALYSIS;

EID: 77956164887     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp104498n     Document Type: Article

References (28)

1. Edgell, W. F.; Ultee, C. J. J. Chem. Phys. 1954, 22, 1983-1992
2. Oskam, A.; Elst, R. J. R. Neth. Chem. Soc. 1975, 94, 143-148
3. McKean, D. C.; Van Der Veken, B. J.; Herrebout, W.; Law, M. M.; Brenner, M. J.; Nemchick, D. J.; Craig, N. C. J. Phys. Chem. A 2010, 114, 5728-5742
4. Groner, P.; Warren, R. D. J. Mol. Struct. 2001, 599, 32-325
5. Craig, N. C.; Groner, P.; McKean, D. C. J. Phys. Chem. A 2006, 110, 7461-7469
6. Edgell, W. F.; Kinsey, P. A.; Amy, J. W. J. Am. Chem. Soc. 1957, 79, 2691-2693
7. Laurie, V. W.; Pence, D. T. J. Chem. Phys. 1961, 38, 2693-2697
8. Chauffoureaux, J. C. J. Phys. (Paris) 1967, 28, 344-348
9. Karle, I. J.; Karle, J. J. Chem. Phys. 1950, 18, 963-967
10. Carlos, J. L., Jr.; Karl, R. R., Jr.; Bauer, S. H. J. Chem. Soc., Faraday Trans. 2 1974, 70, 177-178
11. Mijlhoff, F. C.; Renes, G. H.; Kohata, K.; Oyanagi, K.; Kutchitsu, K. J. Mol. Struct. 1977, 39, 241-252
12. Craig, N. C.; Entemann, E. A. J. Chem. Phys. 1962, 36, 243-248
13. Conrad, A. R.; Teumelsan, N. H.; Wang, P. E.; Tubergen, M. J. J. Phys. Chem. A 2010, 114, 336-342
14. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A.; Vreven, T., Jr.; 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. Gaussian03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
15. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007-1023
16. Woon, D. F.; Dunning, T. H. J. Chem. Phys. 1993, 98, 1358-1371
17. McKean, D. C.; Craig, N. C.; Law, M. M. J. Phys. Chem. A 2008, 112, 6760-6771
18. Hedberg, L.; Mills, I. M. J. Mol. Spectrosc. 2000, 203, 82-95
19. Hedberg, L.; Mills, I M. J. Mol. Spectrosc. 1993, 160, 117-142
20. Pulay, P.; Fogarasi, G.; Pongor, G.; Boggs, J. E.; Vargha, A. J. Am. Chem. Soc. 1983, 105, 7037-7047
21. McKean, D. C.; Craig, N. C.; Law, M. M. J. Phys. Chem. A 2008, 112, 10006-10016
22. Duncan, J. L.; Nivellini, G. D.; Tullini, F.; Fusina, L. Chem. Phys. Lett. 1990, 165, 362-368
23. 2 species in ref 7.
24. Lafferty, W. J.; Sattler, J. P.; Worchesky, T. L.; Ritter, K. J. J. Mol. Spectrosc. 1981, 87, 416-428
25. De Lorenzi, A.; Girogianni, S.; Gambi, A.; Visioni, R.; Stoppa, P.; Ghersetti, S. J. Mol. Spectrosc. 1992, 151, 322-333
26. Zerbe-Foese, H.; Guarnieri, A.; Stiefvater, O. L. Z. Naturforsch. 1995, 51a, 53-62
27. Feller, D.; Craig, N. C., in preparation.
28. Demaison, J.; Rudolph, H. D. J. Mol. Spectrosc. 2008, 248, 66-76