Density functional study of a weakly hydrogen-bonded benzene-ammonia complex: The importance of the exchange functional

International Journal of Quantum Chemistry

Volumn 79, Issue 5, 2000, Pages 325-329

  Enkvist, Christer ^a   Zhang, Yingkai ^a   Yang, Weitao ^a  

^a DUKE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIA; APPROXIMATION THEORY; BENZENE; HYDROGEN BONDS; PROBABILITY DENSITY FUNCTION;

EXCHANGE FUNCTIONAL; GENERALIZED GRADIENT APPROXIMATION; MOLLER-PLESSET METHOD;

QUANTUM THEORY;

EID: 0034273516     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/1097-461X(2000)79:5<325::AID-QUA6>3.0.CO;2-B     Document Type: Article

References (20)

1. Parr, R.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
2. Ziegler, T. Chem Rev 1991, 91, 651.
3. Kohn, W.; Becke, A. D.; Parr, R. G. J Phys Chem 1996, 100, 12974.
4. Kristyán, S.; Pulay, P. Chem Phys Lett 1994, 229, 175.
5. Pérez-Jordá, J. M.; Becke, A. D. Chem Phys Lett 1995, 233, 134.
6. Hobza, P.; Šponer, J.; Reschel, T. J Comp Chem 1995, 16, 1315.
7. Proynov, E. I.; Ruiz, E.; Vela, A.; Salahub, D. R. Int J Quantum Chem 1995, S29, 61.
8. Zhang, Y.; Pan, W.; Yang, W. J Chem Phys 1997, 107, 7921.
9. Patton, D. C.; Pederson, M. R. Phys Rev A 1997, 56, 2495.
10. Wesolowski, T. A.; Parisel, O.; Ellinger, Y.; Weber, J. J Phys Chem A 1997, 101, 7818.
11. Rodham, D. A.; Suzuki, S.; Suenram, R. D.; Lovas, F. J.; Dasgupta, S.; Goddard III, W. A.; Blake, G. A. Nature 1993, 362, 725.
12. Burley, S. K.; Petsko, G. A. FEBS Lett 1986, 203, 139.
13. Becke, A. D. Phys Rev A 1988, 38, 3098.
14. Perdew, J. In Electronic Structure of Solids; Ziesche, Z.; Eschrig, H., Eds.; Akademie Verlag: Berlin, 1991.
15. Becke, A. D. J Chem Phys 1993, 98, 5648.
16. Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785.
17. Vosko, S. H.; Wilk, L.; Nusair, M. Can J Phys 1980, 58, 1200.
18. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision E.2; Gaussian: Pittsburgh, 1995.
19. Boys, S. F.; Bernardi, F. Mol Phys 1970, 19, 553.
20. Weyers, K.; Freudenberg, Th.; Ritze, H.-H.; Radloff, W.; Stert, V. Z Phys D 1997, 39, 217.