Short-time fourier transform analysis of Ab initio molecular dynamics simulation: Collision reaction between CN and C4H6

Journal of Computational Chemistry

Volumn 26, Issue 5, 2005, Pages 436-442

  Tamaoki, Mari ^a   Yamauchi, Yusuke ^a   Nakai, Hiromi ^a  

^a WASEDA UNIVERSITY   (Japan)

Author keywords

Ab initio molecular dynamics simulation; Collision reaction; Cyano radical; Dimethylacetylene; Short time Fourier transform

Indexed keywords

ACETYLENE; CHEMICAL BONDS; COMPUTER SIMULATION; FOURIER TRANSFORMS; MOLECULAR VIBRATIONS; NATURAL FREQUENCIES; PROBABILITY DENSITY FUNCTION; REACTION KINETICS; SUBSTITUTION REACTIONS; ULTRAVIOLET RADIATION;

AB INITIO MOLECULAR DYNAMICS (AIMD) SIMULATION; COLLISION REACTIONS; CYANO RADICAL (CN); DIMETHYLACETYLENE; SHORT TIME FOURIER TRANSFORMS;

MOLECULAR DYNAMICS;

EID: 16244401931     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20183     Document Type: Article

References (18)

1. Bettens, R. P. A.; Lee, H. H.; Herbst, E. Astrophys J 1995, 443, 664.
2. Turner, B. E.; Terzieva, R.; Herbst, E. Astrophys J 1999, 518, 699.
3. Smith, I. W. M.; Herbst, E.; Chang, Q. Mon Not R Astron Soc 2004, 350, 323.
4. Balucani, N.; Asvany, O.; Chang, A. H. H.; Lin, S. H.; Lee, Y. T.; Kaiser, R. I.; Bettinger, H. F.; Schleyer, P. v. R.; Schaefer, H. F., III. J Chem Phys 1999, 111, 7472.
5. Eyring, H.; Lin, S. H.; Lin, S. M. Basis Chemical Kinetics; Wiley: New York, 1980.
6. Yamauchi, Y.; Nakai, H.; Okada, Y. J Chem Phys 2004, 121, 11098.
7. Hayashi, S.; Tajkhorshid, E.; Schulten, K. Biophys J 2003, 85, 1440.
8. 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 A.1; Gaussian, Inc.: Pittsburgh, PA, 2003.
9. Roothan, C. C. J. Rev Mod Phys 1951, 23, 69.
10. Ditchfield, R.; Hehre, W. J.; Pople, J. A. J Chem Phys 1971, 54, 724.
11. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J Chem Phys 1972, 56, 2257.
12. Swope, W. C.; Andersen, H. C.; Berens, P. H.; Wilson, K. R. J Chem Phys 1982, 76, 637.
13. Percival, D. B.; Walden, A. T. Spectral Analysis for Physical Applications: Multitaper and Conventional Univariate Techniques; Cambridge University Press: Cambridge, MA, 1993.
14. Becke, A. D. J Chem Phys 1993, 98, 5648.
15. Slater, J. C. Phys Rev 1951, 81, 385.
16. Becke, A. D. Phys Rev A 1988, 38, 3098.
17. Vosco, S. H.; Wilk, L.; Nusair, M. Can J Phys 1980, 58, 1200.
18. Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785.