A computational study of the LiH dimer

Journal of Computational Chemistry

Volumn 24, Issue 10, 2003, Pages 1201-1207

  McDowell, Sean A C ^a  

^a UNIVERSITY OF THE WEST INDIES   (Jamaica)

Author keywords

Blue shift; Electron density transfer; Hydrogen bond; Isotopomer; Zero point energy

Indexed keywords

COMPLEXATION; ELECTRONS; HYDROGEN BONDS; LITHIUM COMPOUNDS; MOLECULES;

BLUE SHIFT; ELECTRON DENSITY TRANSFER; ELECTRON DONOR; HARMONIC VIBRATIONAL FREQUENCIES; INTERACTION ENERGY; ISOTOPOMERS; PARTIAL ATOMIC CHARGES; ZERO-POINT ENERGY;

DIMERS;

EID: 0038148606     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10281     Document Type: Article

References (34)

1. Jeffrey, G. A. An Introduction to Hydrogen Bonding; Oxford University Press: New York, 1997.
2. Desiraju, G. R.; Steiner, T. The Weak Hydrogen Bond; Oxford University Press: Oxford, 1999.
3. Scheiner, S. Hydrogen Bonding; Oxford University Press: New York, 1997.
4. Legon, A.C.; Wallwork, A. L.; Warner, H. E. Chem Phys Lett 1992, 191, 97.
5. Steiner, T.; Desiraju, G. R. Chem Commun 1998, 891.
6. Steiner, T. J Chem Soc Perkins Trans 1995, 2, 1315.
7. Alkorta, I.; Maluendes, S. J Phys Chem 1995, 99, 6457.
8. Steiner, T.; Starikov, E. B.; Amada, A. M.; Teixeira-Dias, C. J. J. J Chem Soc Perkin Trans 1995, 2, 1321.
9. Sodupe, M.; Rios, R.; Branchadell, V.; Nicholas, T.; Oliva, A.; Danneneberg, J. J. J Am Chem Soc 1997, 119, 4232.
10. Custelcean, R.; Jackson, J. E. Chem Rev 2001, 101, 1963.
11. McDowell, S. A. C. Phys Chem Chem Phys 2001, 3, 2754.
12. Alkorta, I.; Rozas, I.; Elguero, J. Chem Soc Rev 1998, 27, 163.
13. Crabtree, R. H. Science 1998, 282, 2000.
14. Alkorta, I.; Elguero, J.; Foces-Foces, C. Chem Commun 1996, 1633.
15. Rozas, I.; Alkorta, I.; Elguero, J. J Phys Chem A 1997, 101, 4236.
16. Gill, J. D.; Schleyer, P. v. R.; Binkley, J. S.; Pople, J. A. J Am Chem Soc 1977, 99, 6159.
17. Defrees, D. J.; Raghavachari, K.; Schlegel, H. B.; Pople, J. A.; Schleyer, P. v. R. J Phys Chem 1987, 91, 1857.
18. Kollman, P.; Bender, C. F.; Rothenberg, S. J Am Chem Soc 1972, 94, 8016.
19. Baskin, C. P.; Bender, C. F.; Kollman, P. J Am Chem Soc 1973, 95, 5868.
20. Scheiner, S. Reviews in Computational Chemistry; VCH: New York. 1991; vol. II, p 165.
21. Hobza, P.; Havlas, Z. Chem Rev 2000, 100, 4253.
22. Hobza, P. Phys Chem Chem Phys 2001, 3, 2555.
23. Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Oxford University Press: New York, 1990.
24. Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO Version 3.1.
25. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem Rev 1988, 88, 899.
26. Hobza, P.; Spirko, V.; Selzle, H. L.; Schlag, E. W. J Phys Chem A 1998, 102, 2501.
27. Hobza, P.; Spirko, V.; Havlas, Z.; Buchhold, K.; Reimann, B.; Barth, H.-D.; Brutschy, B. Chem Phys Lett 1999, 299, 180.
28. Buckingham, A. D.; Liu, F.-C. Int Rev Phys Chem 1981, 1, 253.
29. McDowell, S. A.C.; Buckingham, A.D. Chem Phys Lett 1991, 182, 551.
30. Legon, A. C.; Wallwork, A. L.; Fowler, P. W. Chem Phys Lett 1991, 184, 175.
31. 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. W.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A. 7; Gaussian, Inc.; Pittsburgh, PA, 1998.
32. Boys, S. F.; Bernardi, F. Mol Phys 1970, 19, 553.
33. Harmony, M. D.; Laurie, V. W.; Kuczkowski, R. L.; Schwendeman, R. H.; Ramsay, D. A.; Lovas, F. J.; Lafferty, W. J.; Maki, A. G. J Phys Chem Ref Data 1979, 8, 619.
34. Arteca, G. A.; Grant, N. D.; Mezey, P. G. J Comput Chem 1991, 12, 1198.