Electronic structures of AlMoO y - (y = 1-4) determined by photoelectron spectroscopy and density functional theory calculations

Journal of Chemical Physics

Volumn 137, Issue 2, 2012, Pages

  Waller, Sarah E ^a   Mann, Jennifer E ^a   Hossain, Ekram ^a   Troyer, Mary ^a   Jarrold, Caroline C ^a  

^a INDIANA UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL RESULTS; DENSITY FUNCTIONAL THEORY CALCULATIONS; IONIC BONDING; NEUTRAL CLUSTERS; ORBITALS; OXIDATION STATE; PHOTOELECTRON SPECTRUM; RELATIVE STABILITIES;

ELECTRONIC STRUCTURE; MOLYBDENUM; NEGATIVE IONS; PHOTOELECTRON SPECTROSCOPY;

DENSITY FUNCTIONAL THEORY;

EID: 84863917991     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4731345     Document Type: Article

References (37)

1. S. Singhal, S. L. Jain, and B. Sain, Chem. Lett. 37, 620 (2008). 10.1246/cl.2008.620
2. S. L. Jain, V. V. D. N. Prasad, and B. Sain, Catal. Comm. 9, 499 (2008). 10.1016/j.catcom.2007.04.021
3. S. Singhal, S. L. Jain, and B. Sain, Heterocycles 75, 1205 (2008). 10.3987/COM-07-11288
4. S. Mathew, C. S. Kumara, and N. Nagaraju, J. Mol. Catal. A: Chem. 255, 243 (2006). 10.1016/j.molcata.2006.04.011
5. B. M. Reddy, E. P. Reddy, and S. T. Srinivas, J. Catal. 136, 50 (1992). 10.1016/0021-9517(92)90105-Q
6. B. L. Yoder, J. T. Maze, K. Raghavachari, and C. C. Jarrold, J. Chem. Phys. 122, 094313 (2005). 10.1063/1.1853379
7. D. W. Rothgeb, E. Hossain, A. T. Kuo, J. L. Troyer, and C. C. Jarrold, J. Chem. Phys. 131, 044310 (2009). 10.1063/1.3180825
8. N. J. Mayhall, D. W. Rothgeb, E. Hossain, K. Raghavachari, and C. C. Jarrold, J. Chem. Phys. 130, 124313 (2009). 10.1063/1.3100782
9. D. W. Rothgeb, J. E. Mann, S. E. Waller, and C. C. Jarrold, J. Chem. Phys. 135, 104312 (2011). 10.1063/1.3635408
10. Z.-G. Zhang, H.-G. Xu, Y. Zhao, and W. Zheng, J. Chem. Phys. 133, 154314 (2010). 10.1063/1.3505298
11. Z.-G. Zhang, H.-G. Xu, X. Kong, and W. Zheng, J. Phys. Chem. A 115, 13 (2011). 10.1021/jp109221m
12. V. D. Moravec and C. C. Jarrold, J. Chem. Phys. 108, 1804 (1998). 10.1063/1.475557
13. J. Cooper and R. N. Zare, J. Chem. Phys. 48, 942 (1968). 10.1063/1.1668742
14. C. T. Lee, W. T. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785
15. M. J. Frisch, GAUSSIAN 03, Revision D.01, Gaussian, Inc., Wallingford, CT, 2004.
16. D. Andrae, U. Haussermann, M. Dolg, H. Stoll, and H. Preuss, Theor. Chim. Acta 77, 123 (1990). 10.1007/BF01114537
17. J. M. L. Martin and A. Sundermann, J. Chem. Phys. 114, 3408 (2001). 10.1063/1.1337864
18. F. Jensen, Introduction to Computational Chemistry (Wiley, Chichester, England, 2007).
19. K. M. Ervin, PESCAL, FORTRAN program (2010).
20. y (y 1-3) molecular orbital diagrams; and depictions of the frontier molecular orbitals for the structures shown in Figures, and the Cartesian coordinates and vibrational frequencies and normal coordinates.
21. R. F. Gunion, S. J. Dixon-Warren, W. C. Lineberger, and M. D. Morse, J. Chem. Phys. 104, 1765 (1996). 10.1063/1.470975
22. V. D. Moravec, S. A. Klopcic, and C. C. Jarrold, J. Chem. Phys. 110, 5079 (1999). 10.1063/1.478405
23. J. Harvey, Struct. Bonding (Berlin) 112, 151 (2004). 10.1007/b12224
24. Bond dissociation energies., in CRC Handbook of Chemistry and Physics, 92nd ed. (CRC, Boca Raton, 2012).
25. Electrochemical series., in CRC Handbook of Chemistry and Physics, 92nd ed. (CRC, Boca Raton, 2012).
26. R. Thomas, E. M. Vanoers, V. H. J. Debeer, J. Medema, and J. A. Moulijn, J. Catal. 76, 241 (1982). 10.1016/0021-9517(82)90255-X
27. J. E. Mann, S. E. Waller, D. W. Rothgeb, and C. C. Jarrold, J. Chem. Phys. 135, 104317 (2011). 10.1063/1.3634011
28. -5) anion and neutral clusters using photoelectron spectroscopy and density functional theory calculations: Impact of spin contamination on calculated energies. (unpublished).
29. J. E. Mann, D. W. Rothgeb, S. E. Waller, and C. C. Jarrold, J. Phys. Chem. A 114, 11312 (2010). 10.1021/jp1044223
30. F. A. Akin, and C. C. Jarrold, J. Chem. Phys. 118, 1773 (2003). 10.1063/1.1529176
31. U. Das, K. Raghavachari, and C. C. Jarrold, J. Chem. Phys. 122, 1773 (2005). 10.1063/1.1828043
32. J. E. Mann, N. J. Mayhall, and C. C. Jarrold, Chem. Phys. Lett. 525-526, 1 (2012). 10.1016/j.cplett.2011.11.063
33. R. B. Wyrwas, B. L. Yoder, J. T. Maze, and C. C. Jarrold, J. Phys. Chem. A 110, 2157 (2006). 10.1021/jp057195n
34. Y. Xu, W. Liu, S.-T. Wong, L. Wang, and X. Guo, Catal. Lett. 40, 207 (1996). 10.1007/BF00815284
35. G. T. Kokotailo, S. L. Lawton, D. H. Olson, and W. M. Meier, Nature (London) 272, 437 (1978). 10.1038/272437a0
36. L. Liu, D. Ma, H. Chen, H. Zheng, M. Cheng, Y. Xu, and X. Bao, Catal. Lett. 108, 25 (2006). 10.1007/s10562-006-0023-0
37. J. R. Schmidt, N. Shenvi, and J. C. Tully, J. Chem. Phys. 129, 114110 (2008). 10.1063/1.2978168