Ab initio calculations of the lowest electronic states in the CuNO system

Journal of Chemical Physics

Volumn 136, Issue 24, 2012, Pages

  Krishna, B Murali ^a   Marquardt, Roberto ^a  

^a UNIVERSITÉ DE STRASBOURG   (France)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; AB INITIO METHOD; ACTIVE ORBITALS; ATOMIC BASIS SET; CCSD; COMPLETE ACTIVE SPACE; COUPLED CLUSTERS; COUPLED-CLUSTER CALCULATIONS; DISSOCIATION ENERGIES; DOUBLE EXCITATIONS; DOUGLAS-KROLL-HESS HAMILTONIANS; ELECTRONIC CORRELATION; ELECTRONIC LEVELS; EXPERIMENTAL DATA; GLOBAL POTENTIAL ENERGY SURFACES; LINEAR STRUCTURES; MULTIREFERENCE CONFIGURATION; NITROSYL COMPLEX; QUALITATIVE ASSESSMENTS; SELF-CONSISTENT FIELD; STRUCTURE AND DYNAMICS; THEORETICAL RESULT; TRIPLE EXCITATION; VALENCE ELECTRON;

MOLECULAR ORBITALS; NUMERICAL METHODS; POTENTIAL ENERGY SURFACES; TRANSITION METALS;

CALCULATIONS;

COPPER; NITROSO DERIVATIVE;

ARTICLE; CHEMISTRY; COMPARATIVE STUDY;

COPPER; NITROSO COMPOUNDS;

EID: 84863505001     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4728155     Document Type: Article

References (45)

1. G. B. Richter-Addo and P. Legzdins, Metal Nitrosyls (Oxford University Press, New York, 1992).
2. I. M. Wasser, S. de Vries, P. Moenne-Loccoz, I. Schroder, and K. D. Karlin, Chem. Rev. 102, 1201-1234 (2002). 10.1021/cr0006627
3. A. R. Ravishankara, J. S. Daniel, and R. W. Portmann, Science 326, 123 (2009). 10.1126/science.1176985
4. J. A. Chiarelli and D. W. Ball, J. Phys. Chem. 98, 12828-12830 (1994). 10.1021/j100100a005
5. D. W. Ball and J. A. Chiarelli, J. Mol. Struct. 372, 113-125 (1995). 10.1016/0022-2860(95)08971-3
6. M. Zhou and L. Andrews, J. Phys. Chem. A 104, 2618-2625 (2000). 10.1021/jp993516h
7. D. Sülzle, H. Schwarz, K. H. Moock, and J. K. Terlouw, Int. J. Mass Spectrom. Ion Process. 108, 269-272 (1991). 10.1016/0168-1176(91)85039-O
8. L. Krim, X. Wang, L. Manceron, and L. Andrews, J. Phys. Chem. A 109, 10264-10272 (2005). 10.1021/jp053778l
9. D. K. Böhme and H. Schwarz, Angew. Chem. Int. Ed. 44, 2336-2354 (2005). 10.1002/anie.200461698
10. W. B. Tolman, Angew. Chem. Int. Ed. 49, 1018-1024 (2010). 10.1002/anie.200905364
11. J. Hrusak, W. Koch, and H. Schwarz, J. Chem. Phys. 101, 3898-3905 (1994). 10.1063/1.467507
12. J. L. C. Thomas, J. C. W. Bauschlicher, and M. B. Hall, J. Phys. Chem. A 101, 8530-8539 (1997). 10.1021/jp9714936
13. A. T. Benjelloun, A. Daoudi, G. Berthier, and C. Rolando, J. Mol. Struct. 360, 127-134 (1996). 10.1016/0166-1280(95)04285-7
14. C. Blanchet, H. A. Duarte, and D. R. Salahub, J. Chem. Phys. 106, 8778-8787 (1997). 10.1063/1.473938
15. E. L. Uzunova, J. Phys. Chem. A 113, 11266-11272 (2009). 10.1021/jp9069916
16. L. Andrews and A. Citra, Chem. Rev. 102, 885-911 (2002). 10.1021/cr0000729
17. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985). 10.1063/1.448627
18. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988). 10.1063/1.455556
19. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514-522 (1988). 10.1016/0009-2614(88)87412-8
20. P. J. Werner and H. J. Knowles, Theor. Chim. Acta 78, 175-187 (1990). 10.1007/BF01112867
21. H.-J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Schütz, MOLPRO, version 2009.1, a package of ab initio programs, 2009, see http://www.molpro.net.
22. H.-J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Schütz, MOLPRO, version 2010.1, a package of ab initio programs, 2010, see http://www.molpro.net.
23. T. H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
24. R. A. Kendall, T. H. Dunning Jr., and R. J. Harrison, J. Chem. Phys. 96, 6797-6806 (1992). 10.1063/1.462569
25. N. B. Balabanov and K. A. Peterson, J. Chem. Phys. 123, 064107 (2005). 10.1063/1.1998907
26. M. J. O. Deegan and P. J. Knowles, Chem. Phys. Lett. 229, 321-328 (1994). 10.1016/0009-2614(94)00815-9
27. M. Kállay and P. R. Surjan, J. Chem. Phys. 115, 2945 (2001). 10.1063/1.1383290
28. M. Douglas and N. M. Kroll, Ann. Phys. 82, 89-155 (1974). 10.1016/0003-4916(74)90333-9
29. G. Jansen and B. A. Hess, Phys. Rev. A 39, 6016-6017 (1989). 10.1103/PhysRevA.39.6016
30. G. Herzberg, Molecular Spectra and Molecular Structure I. Spectra of Diatomic Molecules (Van Nostrand Reinhold, New York, 1945) (reprint 1989).
31. C. E. Moore, Selected Tables of Atomic Spectra: A, and Atomic Energy Levels, B, Multiplet Tables: Data Derived from the Analysis of Optical Spectra, National Standard Reference Data Vol. 3 (National Bureau of Standards, Washington, DC, 1982).
32. N. B. Balabanov and K. A. Peterson, J. Chem. Phys. 125, 074110 (2006). 10.1063/1.2335444
33. C. W. Bauschlicher Jr., P. S. Bagus, C. J. Nelin, and B. O. Roos, J. Chem. Phys. 85, 354-364 (1986). 10.1063/1.451610
34. T. J. Lee and P. R. Taylor, Int. J. Quantum Chem. 36, 199 (1989). 10.1002/qua.560360824
35. R. J. Bartlett and M. Musial, Rev. Med. Phys. 79, 291-352 (2007). 10.1103/RevModPhys.79.291
36. M. Kállay and J. Gauss, J. Chem. Phys. 121, 9257-9269 (2004). 10.1063/1.1805494
37. M. Kállay and J. Gauss, J. Chem. Phys. 129, 144101 (2008). 10.1063/1.2988052
38. M. Kállay, J. Gauss, and P. G. Szalay, J. Chem. Phys. 119, 2991-3004 (2003). 10.1063/1.1589003
39. M. Kallay, P. G. Szalay, and P. R. Surjan, J. Chem. Phys. 117, 980-990 (2002). 10.1063/1.1483856
40. R. J. Gdanitz and R. Ahlrichs, Chem. Phys. Lett. 143, 413-420 (1988). 10.1016/0009-2614(88)87388-3
41. 3 from high level ab initio calculations. (unpublished).
42. X. Zhang, S. Zou, L. B. Harding, and J. M. Bowman, J. Phys. Chem. A 108, 8980-8986 (2004). 10.1021/jp048339l
43. R. Marquardt and M. Quack, J. Chem. Phys. 109, 10628-10643 (1998). 10.1063/1.476513
44. R. Marquardt, J. Math. Chem. 50, 577-587 (2012). 10.1007/s10910-011-9819- 2
45. R. Marquardt and M. Quack, J. Phys. Chem. A 108, 3166-3181 (2004). 10.1021/jp037305v