B3LYP density functional study on spectroscopic properties of CuO - and CuS-

International Journal of Quantum Chemistry

Volumn 105, Issue 1, 2005, Pages 43-47

  Midda, S ^a   Bera, N C ^a   Das, A K ^a  

^a DEPARTMENT OF MATERIALS SCIENCE   (India)

Author keywords

B3LYP method; Basis set for Cu; CuO and CuS molecular anions; Molecular properties; Spectroscopic constants

Indexed keywords

CORRELATION METHODS; GROUND STATE; NEGATIVE IONS; PROBABILITY DENSITY FUNCTION; SET THEORY; SPECTROSCOPIC ANALYSIS;

B3LYP METHOD; BASIS SET FOR CU; CUO- AND CUS- MOLECULAR ANIONS; MOLECULAR PROPERTIES; SPECTROSCOPIC CONSTANTS;

COPPER OXIDES;

EID: 27644572719     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20673     Document Type: Article

References (20)

1. Arnett, D. Supernovae and Nucleosynthesis, Princeton University: Princeton, NJ, 1996.
2. Cao, Z.; Wang, Y.; Zhu, J.; Wu, W.; Zhang, Q. J Phys Chem B 2002, 106, 9649.
3. Wang, L. S.; Wu, H.; Desai, S. R. Phys Rev B 1996, 53, 8028.
4. O'Brien, L. C.; Kubicek, R. L.; Wall, S. J.; Koch, D. E.; Friend, R. J.; Brazier, C. R. J Mol Spectrosc 1996, 180, 365.
5. Thompsen, J. M.; Ziurys, L. M. Chem Phys Lett 2001, 344, 75.
6. Polak, M. L.; Gilles, M. K.; Ho, J.; Lineberger, W. C. J Phys Chem 1991, 95, 3460.
7. Becke, A. D. J Chem Phys 1993, 98, 5648.
8. Stephens, P. J.; Devlin, F. J.; Chabalowski C. F.; Frisch, M. J. J Phys Chem 1994, 98, 11623.
9. Rauhut, G.; Pulay, P. J. J Phys Chem 1995, 99, 3093.
10. Walden, S. E.; Wheeler, R. A. J Am Chem Soc 1997, 119, 3175.
11. Boesch, S. E.; Grafton, A. K.; Wheeler, R. A. J Phys Chem 1996, 100, 10083.
12. Kryachko, E. S.; Nguyen, M. T. J Phys Chem A 2002, 106, 9319.
13. Herzberg, G. Molecular Spectra and Molecular Structure: Spectra of Diatomic Molecules; Vol. 1, Von Nostrand: New York, 1950.
14. Dunham, J. L. Phys Rev 1932, 41, 721.
15. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; 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. J.; Ochterski, G.; Petersson, A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Matin, 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. G.; Chen, W.; Wong, M. W.; Andres, L.; Head-Gordon, M.; Replogle E. S.; Pople, J. A. Gaussian98, Gaussian, Inc.: Pittsburgh, PA, 1998.
16. Foresman, J. B.; Frisch, M. J. Exploring Chemistry with Electronic Structure Methods; Gaussian, Inc.: Pittsburgh, PA, 1996.
17. Schafer, A.; Huber, C.; Ahlrichs, R. J Chem Phys 1994, 100, 5829.
18. Dunning Jr., T. H. J Chem Phys 1989, 90, 1007.
19. Woon, D. E.; Dunning Jr., T. H. J Chem Phys 1993, 98, 1358.
20. Koga, T.; Tatewaki, H.; Shimazaki, T. Chem Phys Lett 2000, 328, 473.