Formation of a reactive intermediate in molecular beam chemistry of sodium and water

Journal of Physical Chemistry A

Volumn 105, Issue 37, 2001, Pages 8423-8427

  Mercuri, Francesco ^a   Mundy, Christopher J ^a,b   Parrinello, Michele ^a,c  

^a UNIVERSITY OF PERUGIA   (Italy)

^b LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^c MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL REACTIONS; COMPUTER SIMULATION; DIMERS; MOLECULAR BEAMS; SODIUM COMPOUNDS;

REACTIVE INTERMEDIATES;

MOLECULAR DYNAMICS;

EID: 0035922564     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp011046x     Document Type: Article

References (15)

1. Buck, U.; Steinbach, C. J. Phys. Chem. A 1998, 102, 7333.
2. Mundy, C. J.; Hutter, J.; Parrinello, M. J. Am. Chem. Soc. 2000, 122, 4837.
3. Liu, K.; Cruzan, J. D.; Saykally, R. J. Science 1996, 271, 929.
4. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
5. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
6. Lee, C.; Yang, W.; Parr, R. C. Phys. Rev. B 1988, 37, 785.
7. Sprik, M,; Hutter, J.; Parrinello, M. J. Chem. Phys. 1996, 105, 1142.
8. Hartwigsen, C.; Goedecker, S.; Hutter, J. Phys. Rev. B 1998, 58, 3641.
9. Martyna, G.; Tuckerman, M. J. Chem. Phys. 1999, 110, 2810.
10. Boys, S. F. Rev. Mod. Phys. 1960, 32, 296.
11. Silvestrelli, P. L.; Marzari, M.; Vanderbilt, D.; Parrinello, M. Solid State Commun. 1998, 7, 107.
12. Berghold, G.; Mundy, C. J.; Romero, A.; Hutter, J.; Parrinello, M. Phys. Rev. B. 2000, 61, 10040.
13. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr., 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. Gaussian98, Revision A.7; Gaussian, Inc.: Pittsburgh. PA, 1998. We used basis set 6-31G supplemented by diffuse functions, three sets of d functions and one set of f functions on heavy atoms, and supplemented by two sets of p functions on hydrogens. The exchange-correlation functional used was BLYP.
14. Barnett, R. N.; Landman, U. Phys. Rev. Lett. 1993, 70, 1775.
15. We also requenched the wave function to ascertain whether the electronic ground state was changed during the pulling process. As expected, the 3s electrons remained spin paired with the Wannier centroid in the centre between the sodium atoms.