Coupled-cluster study of the equilibrium geometry and harmonic vibrational frequencies of the methyl radical

International Journal of Quantum Chemistry

Volumn 103, Issue 5, 2005, Pages 649-653

  Neto, Orlando Roberto ^a   Chakravorty, Subhas ^b   Machado, Francisco B C ^c  

^a INSTITUTO DE ESTUDOS AVANÇADOS   (Brazil)

^b MERCK RESEARCH LABORATORIES   (United States)

^c INSTITUTO TECNOLÓGICO DE AERONÁUTICA   (Brazil)

Author keywords

Coupled cluster; Equilibrium geometry; Equilibrium rotational constant; Harmonic frequency; Methyl radical

Indexed keywords

APPROXIMATION THEORY; CHEMICAL BONDS; CORRELATION METHODS; ELECTRON TRANSITIONS; EXTRAPOLATION; HAMILTONIANS; HARMONIC ANALYSIS;

COUPLE-CLUSTER; EQUILIBRIUM GEOMETRY; EQUILIBRIUM ROTATIONAL CONSTANT; HARMONIC VIBRATIONAL FREQUENCIES; METHYL RADICAL;

FREE RADICALS;

EID: 20844461279     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20534     Document Type: Conference Paper

References (24)

1. Herzberg, G.; Shoosmith, J. Can Phys 1956, 34, 523.
2. Herzberg, G. Proc R Soc London, A 1961, 252, 291.
3. Yamada, C.; Hirota, E.; Kawagushi, K. J Chem Phys 1981, 75, 5256.
4. Nist Chemistry WebBook, http://webbook.nist.gov/chemistry.
5. Westre, S. G.; Liu, X.; Getty, J. D.; Kelly, P. B. J Chem Phys 1991, 95, 8793.
6. Chase, M. W. NIST-JANAF Thermochemical Tables, 4th ed.; J Phys Chem Ref Data Monogr. 1998, 9, 610, 615, 1298, 1717.
7. Amano, T.; Bernath, P. F.; Yamada, C.; Endo, Y.; Hirota, E. J Chem Phys 1982, 77, 5284.
8. Spirko, V.; Bunge, P. R. J Mol Spectr 1982, 95, 381.
9. Rudolph, R. N.; Hall, G. E.; Sears, T. J. J Chem Phys 1996, 105, 7889.
10. Litorja, M.; Ruscic, B. J Chem Phys 1997, 107, 9852.
11. Settersten, T. B.; Farrow, R. L.; Gray, J. A. Chem Phys Lett 2003, 370, 204.
12. Huarte-Larrañaga, F.; Manthe, U. J Chem Phys 2002, 117, 4635.
13. Dixon, D. A.; Feller, D.; Peterson, K. A. J Phys Chem A 1997, 101, 9405.
14. Peterson, K. A.; Dunning Jr. T. H. J Chem Phys 1997, 106, 4119.
15. Raghavachari, K. G.; Truck, W.; Pople, J. A.; Head-Gordon, M. Chem Phys Lett 1989, 157, 479.
16. Dunning Jr. T. H. J Chem Phys 1989, 90, 1007.
17. Woon, D. E.; Dunning Jr. T. H. J Chem Phys 1997, 103, 4572.
18. Peterson, K. A.; Dunning Jr. T. H. J Chem Phys 1995, 102, 2032.
19. 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, C.; Dapprich, S.; Millam, J. M.; Daniels, J. 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.; Rega, N.; Salvador, P.; Dannenberg, J. J.; 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.; Pople, J. A. Gaussian 98, Revision A.7, Pittsburgh, PA, 1998.
20. Lee T. J.; Scuseria, G. E. In Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy; Langhoff, S. R., Ed.; Kluwer: Amsterdam, 1995, p 47.
21. Martin, J. M. L.; Taylor, P. R. Chem Phys Lett 1996, 248, 336.
22. Herzberg, G. Molecular Spectra and Molecular Structure, Vol. I: Spectra of Diatomic Molecules; van Nostrand Reinhold: New York, 1950; p 197.
23. Kuchitsu, K. In Accurate Molecular Structures: Their Determination and Importance; Domenciano, A., Hargittai, I. Eds.; Oxford University Press: Oxford, 1992.
24. Lee, T. J.; Martin, J. M. L.; Taylor P. R. J Chem Phys 1995, 102, 254.