Vibrational analysis for multi-channel decomposition reactions of o-pyridyl radical based on DFT methods

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 60, Issue 4, 2004, Pages 907-914

  Cheng, Xueli ^a   Niu, Linhai ^a   Zhao, Yanyun ^a   Zhou, Zhengyu ^b,c  

^a Taishan College   (China)

^b QUFU NORMAL UNIVERSITY   (China)

^c SHANDONG UNIVERSITY   (China)

Author keywords

DFT method; o Pyridyl; Vibrational frequencies; Vibrational mode analysis

Indexed keywords

CYANIDES; DECOMPOSITION; FOURIER TRANSFORMS; FREQUENCIES; MOLECULAR STRUCTURE; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; RESIDUAL FUELS; THERMODYNAMICS; VIBRATIONS (MECHANICAL);

DFT METHODS; O-PYRIDYL; VIBRATIONAL FREQUENCIES; VIBRATIONAL MODE ANALYSIS;

AROMATIC HYDROCARBONS;

ACETYLENE; HYDROGEN; PYRIDINE; PYRIDINE DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER PROGRAM; METHODOLOGY; PHYSICAL CHEMISTRY; SPECTROPHOTOMETRY; THEORETICAL MODEL; VIBRATION;

ACETYLENE; CHEMISTRY, PHYSICAL; HYDROGEN; MODELS, CHEMICAL; MODELS, THEORETICAL; PYRIDINES; SOFTWARE; SPECTROPHOTOMETRY; VIBRATION;

EID: 1242331946     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1386-1425(03)00318-4     Document Type: Article

References (11)

1. J.F. Unsworth, In: J.F. Unsworth, D.J. Barrat, P.T. Robert (Eds.), Coal Quality and Combustion Performance, Elsevier, Amsterdam, 1991.
2. Liu R.F., Huang T.T., Tittle J., Xia D.H. J. Phys. Chem. A. 104:2000;8368.
3. E.B. Wilson, Molecular Vibrations, McGraw-Hill, New York, 1955.
4. N.B. Colthup, L.H. Daly, S.E. Wiberley, Introduction to Infrared and Raman Spectroscopy, Academic Press, New York, 1975.
5. L.J. Bellamy, The Infrared Spectra of Complex Molecules, Wiley/Interscience, New York, 1975.
6. H.W. Siesler, K. Holland-Moritz, Infrared and Raman Spectroscopy of Polymers, Marcel Dekker, New York, 1980.
7. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.W.M. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T.A. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Allaham, V.G. Zakrewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzales, J.A. Pople, Gaussian94, Gaussian Inc., Pittsburgh, PA, 1995.
8. Becke A.D. J. Chem. Phys. 98:1993;5648.
9. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785.
10. Zhou Z.Y., Du D.M., Fu A.P., Yu Q.S. Chin. J. Chem. 18:2000;297.
11. Zhou Z.Y., Du D.M., Fu A.P. Vib. Spectrosc. 23:2000;143.