Calculating cumulene/poly-yne isomerization energies

Journal of Physical Chemistry A

Volumn 108, Issue 18, 2004, Pages 4030-4035

  Pomerantz, Andrew E ^a   Han, Joseph H ^b   Musgrave, Charles B ^b  

^a STANFORD UNIVERSITY   (United States)

^b Stanford University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLETE BASIS SET; DENSITY FUNCTIONAL THEORY; EARTH'S PREBIOTIC ATMOSPHERE; ISOMERIZATION ENTHALPY; ORGANIC ISOMERS; WAVE FUNCTION METHOD;

CHEMICAL BONDS; COMPUTATIONAL METHODS; CORRELATION THEORY; ELECTRONIC STRUCTURE; ENTHALPY; ERROR ANALYSIS; ISOMERIZATION; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

OLIGOMERS;

EID: 2442635297     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0372744     Document Type: Article

References (27)

1. Godleski, S. A.; Schleyer, P. v. R.; Osawa, E.; Wipke, W. T. Prog. Phys. Org. Chem. 1981, 13, 63.
2. Toublanc, D.; Parisot, J. P.; Brillet, J.; Gautier, D.; Raulin, F.; McKay, C. P. Icarus 1995, 113, 2.
3. August, J.; Kroto, H. W.; Trinajstic, N. Astrophys. Space Sci. 1986, 128, 411.
4. Lara, L. M.; Lellouch, E.; López-Moreno, J. J.; Rodrigo. R. J. Geophys. Res. 1996, 101, 23261.
5. Raulin, F.; Bruston, P.; Coll, P.; Coscia, D.; Gazeau, M.-C.; Guez, L.; de Vanssay, E. J. Biol. Phys. 1994, 20, 39.
6. Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221.
7. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1998, 109, 7764.
8. Peterson, K. A.; Woon, D. E.; T. H. Dunning, J. J. Chem. Phys. 1994, 110, 7410.
9. Kohn, W. Rev. Mod. Phys. 1999, 71, 1253.
10. Mattsson, A. E. Science 2002, 298, 759.
11. Plattner, D. A.; Houk, K. N. J. Am. Chem. Soc. 1995, 117, 4405.
12. Plattner, D. A.; Li, Y.; Houk, K. N. Modern Computational and Theoretical Aspects of Acetylene Chemistry. In Modern Acetylene Chemistry; Stang, P. J., Diederich, F., Eds.; VCH: New York, 1995; p 1.
13. Woodcock, H. L.; H. F. Schaefer, I.; Schreiner, P. R. J. Phys. Chem. A 2002, 706, 11923.
14. Kang, J. K.; Musgrave, C. B. J. Chem. Phys. 2001, 115, 11040.
15. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; J. A. Montgomery, J.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. 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.; 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.; Gonzalez, C.; 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 ed.; Gaussian, Inc.: Pittsburgh, PA, 1998.
16. Cox, J. D.; Pilcher, G. Thermochemistry of Organic and Organometallic Compounds; Academic Press: New York, 1970.
17. Helgaker, T.; Klopper, W.; Halkier, A.; Bak, K. L.; Jørgenson, P.; Olsen. J. Highly Accurate Ab Initio Computation of Themochemical Data. In Quantum Mechanical Prediction of Thermodynamic Data; Cioslowski, J., Ed.; Kluwer: Boston, 2001; p 1.
18. Parthiban, S.; Martin, J. M. L. J. Chem. Phys. 2001, 114, 6014.
19. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
20. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671.
21. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1993, 48, 4978.
22. Adamo, C.; Barone, V. J. Chem. Phys. 1998, 108, 664.
23. Senosiain, J. P.; Han, J. P.; Musgrave, C. B.; Golden, D. M. Faraday Discuss. 2001, 119, 173.
24. Kang, J. K.; Musgrave, C. B. J. Appl. Phys. 2002, 91, 3408.
25. Kang, J. K.; Musgrave, C. B. J. Chem. Phys. 2002, 116, 9907.
26. Song, S.; Golden, D. M.; Hanson, R. K.; Bowman, C. T.; Senosiain, J. P.; Musgrave, C. B.; Friedrichs, G. Int. J. Chem. Kinet. 2003, 35, 304.
27. Guner, V.; Khoung, K. S.; Leach, A. G.; Lee, P. S.; Bartberger, M. D.; Houk, K. N. J. Phys. Chem. A 2003, 107, 11445.