How should we calculate multi-dimensional potential energy surfaces for an accurate reproduction of partition functions?

Chemical Physics

Volumn 314, Issue 1-3, 2005, Pages 109-117

  Vansteenkiste, P ^a   Van Speybroeck, V ^a   Pauwels, E ^a   Waroquier, M ^a  

^a GHENT UNIVERSITY   (Belgium)

Author keywords

Conformers; Hindered rotor; n hexane; PES; Thermodynamic properties

Indexed keywords

EID: 18244364348     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2005.01.029     Document Type: Article

References (13)

1. S. Tsuzuki, L. Schäfer, H. Goto, E.D. Jemmis, H. Hosoya, K. Siam, K. Tanabe, and E. Osawa J. Am. Chem. Soc. 113 1991 4665
2. G. Tasi, F. Mizukami, I. Palinko, J. Csontos, W. Gyorffy, P. Nair, K. Maeda, M. Toba, S. Niwa, Y. Kiyozumi, and I. Kiricsi J. Phys. Chem. A 102 1998 7698
3. V. Van Speybroeck, P. Vansteenkiste, D. Van Neck, and M. Waroquier Chem. Phys. Lett. 402 2005 479
4. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J.A. Pople Gaussian 03, Revision B.03 2003 Gaussian, Inc Pittsburgh, PA
5. R.G. Parr, and W. Yang An example of a reference work Density functional theory of atoms and molecules 1989 Oxford University Press New York
6. A.D. Becke J. Chem. Phys. 98 1993 5648
7. R. Krishnan, J.S. Binkley, R. Seeger, and J.A. Pople J. Chem. Phys. 72 1980 650
8. M.W. Wong, and L. Radom J. Phys. Chem. A 102 1998 2237
9. C.L. Parker, and A.L. Cooksy J. Phys. Chem. A 102 1998 6186
10. B.J. Lynch, P.L. Fast, M. Harris, and D.G. Truhlar J. Phys. Chem. A 104 2000 4811
11. G.D. Smith, and R.L. Jaffe J. Phys. Chem. 100 1996 18718
12. P. Vansteenkiste, V. Van Speybroeck, G.B. Marin, and M. Waroquier J. Phys. Chem. A 107 2003 3139
13. M.L. Eidinoff, and J.G. Aston J. Chem. Phys. 3 1946 379