Internal vibrations of the Li(NH3)+ complex analyzed from ab initio, density functional theory, and the classical spring network model

Journal of Physical Chemistry A

Volumn 112, Issue 24, 2008, Pages 5323-5326

  Pinsook, Udomsilp ^a   Scheicher, Ralph H ^b   Ahuja, Rajeev ^b,c   Hannongbua, Supot ^a  

^a CHULALONGKORN UNIVERSITY   (Thailand)

^b UPPSALA UNIVERSITY   (Sweden)

^c ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

LATTICE VIBRATIONS; VIBRATIONS (MECHANICAL);

LITHIUM;

EID: 53349141755     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp801359s     Document Type: Article

References (27)

1. (a) Wasse, J. C.; Hayama, S.; Skipper, N. T.; Fischer, H. E. Phys. Rev. B 2000, 61, 11993.
2. (b) Thompson, H.; Wasse, J. C.; Skipper, N. T.; Hayama, S.; Bowron, D. T.; Soper, A. K. J. Am. Chem. Soc. 2003, 125, 2572.
3. (a) Deng, Z.; Martyna, G. J.; Klein, M. L. Phys. Rev. Lett. 1992, 68, 2496.
4. (b) Deng, Z.; Martyna, G. J.; Klein, M. L. Phys. Rev. Lett. 1993, 71, 267.
5. Thompson, H.; Wasse, J. C.; Skipper, N. T.; Howard, C. A.; Bowron, D. T.; Soper, A. K. J. Phys.: Condens. Matter 2004, 16, 5639, and references therein.
6. (a) Hayama, S.; Skipper, N. T.; Wasse, J. C.; Thompson, H. J. Chem. Phys. 2002, 116, 2991.
7. (b) Wasse, J. C.; Hayama, S.; Masmanidis, S.; Stebbings, S. L.; Skipper, N. T. J. Chem. Phys. 2003, 118, 7486.
8. (a) Mierzwicki, K.; Latajka, Z. Chem. Phys. Lett. 2000, 325, 465.
9. (b) Mierzwicki, K.; Latajka, Z. Chem. Phys. Lett. 2001, 265, 301.
10. (c) Famulari, A.; Moroni, F.; Raimondi, F.; Thorsteinsson, T. J. Mol. Struct. 2001, 549, 85.
11. Kohanoff, J.; Buda, F.; Parrinello, M.; Klein, M. L. Phys. Rev. Lett. 1994, 73, 3133.
12. Wasse, J. C.; Hayama, S.; Skipper, N. T.; Benmore, C. J.; Soper, A. K. J. Chem. Phys. 2000, 112, 7147.
13. Mammano, N.; Coulter, L. V. J. Chem. Phys. 1969, 50, 393.
14. Said, A. H.; Burns, C. A.; Alp, E. E.; Sinn, H.; Alatas, A. Phys. Rev. B 2003, 68, 104302.
15. Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136, 864.
16. Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133.
17. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
18. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
19. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
20. 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.; Bakken, V.; 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 C.02; Gaussian, Inc.: Wallingford, CT, 2004.
21. Moller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
22. McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639.
23. Ditchfield, R.; Hehre, W. J.; Pople, J. A. J. Chem. Phys. 1971, 54, 724.
24. Dickey, J. M.; Paskin, A. Phys. Rev. 1969, 188, 1407.
25. Gurskii. Z.; Hannongbua, S.; Heinzinger, K. Mol. Phys. 1993, 78, 461.
26. A more meaningful comparison between DFT and MP2 results would consider both at the same basis set level. Indeed, we found equally good agreement between DFT and MP2 results when the vibrational frequencies were calculated at the B3LYP/6-31G(d,p) level.
27. Atkins, P. W. Physical Chemistry, Oxford University Press: Oxford, U.K., 1995.