The second hyperpolarizability of the N2 molecule calculated using the approximate coupled cluster triples model CC3

Chemical Physics Letters

Volumn 413, Issue 4-6, 2005, Pages 272-279

  Pawłowski, Filip ^a,c   Jørgensen, Poul ^a   Hättig, Christof ^b  

^a AARHUS UNIVERSITY   (Denmark)

^b KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

^c UNIVERSITY OF OSLO   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; FREQUENCIES; MATHEMATICAL MODELS; MOLECULAR VIBRATIONS; POLARIZATION;

BASIS FUNCTIONS; HYPERPOLARIZABILITY; TRIPLES MODEL; VIBRATIONAL CORRECTIONS;

NITROGEN;

EID: 24644489592     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2005.06.130     Document Type: Article

References (35)

1. Y.R. Shen Principles of Nonlinear Optics 1984 Wiley New York
2. N.F. Lane Rev. Mod. Phys. 52 1980 29
3. G.C. Maitland, M. Rigby, E.B. Smith, and W.A. Wakeham Intermolecular Forces: Their Origin and Determination 1981 Clarendon Oxford
4. F. Pawłowski, P. Jørgensen, and C. Hättig Chem. Phys. Lett. 391 2004 27
5. E.F. Archibong, and A.J. Thakkar J. Chem. Phys. 100 1994 7471
6. T.H. Dunning J. Chem. Phys. 90 1989 1007
7. D.E. Woon, and T.H. Dunning J. Chem. Phys. 103 1995 4572
8. R.A. Kendall, T.H. Dunning, and R.J. Harrison J. Chem. Phys. 96 1992 6796
9. K.A. Peterson, and T.H. Dunning J. Chem. Phys. 117 2002 10548
10. T. Helgaker, P. Jørgensen, and J. Olsen Molecular Electronic-Structure Theory 2000 Wiley New York
11. K. Raghavachari, G.W. Trucks, J.A. Pople, and M. Head-Gordon Chem. Phys. Lett. 157 1989 479
12. O. Christiansen, P. Jørgensen, and C. Hättig Int. J. Quantum Chem. 68 1998 1
13. O. Christiansen, A hierarchy of coupled cluster models for accurate calculations of molecular properties, Ph.D. thesis, Aarhus University, Århus, Denmark, August 1997.
14. O. Christiansen, H. Koch, and P. Jørgensen Chem. Phys. Lett. 243 1995 409
15. H. Koch, O. Christiansen, P. Jørgensen, A.M. Sanchez de Merás, and T. Helgaker J Chem. Phys. 106 1997 1808
16. G. Maroulis J. Chem. Phys. 118 2003 2673
17. Y. Luo, O. Vahtras, H. Årgen, and P. Jørgensen Chem. Phys. Lett. 205 1993 555
18. C. Hättig, O. Christiansen, and P. Jørgensen Chem. Phys. Lett. 282 1998 139
19. C. Hättig, and P. Jørgensen J. Chem. Phys. 109 1998 2762
20. K.P. Huber, and G. Herzberg Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules 1979 Van Nostrand New York
21. T. Helgaker, et al., A Molecular Electronic Structure Program, Release 1.2. Available from: < http://www.kjemi.uio.no/software/dalton/dalton.html >, 2001.
22. D. Jonsson, P. Norman, and H. Ågren J. Chem. Phys. 105 1996 6401
23. F. Pawłowski, Development and implementation of CC3 response theory for calculation of frequency-dependent molecular properties. Benchmarking of static molecular properties, Ph.D. Thesis, Aarhus University, Århus, Denmark, February 2004.
24. K. Hald, P. Jørgensen, O. Christiansen, and H. Koch J. Chem. Phys. 116 2002 5963
25. A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, H. Koch, J. Olsen, and A.K. Wilson Chem. Phys. Lett. 286 1998 243
26. A. Rizzo, M. Kállay, J. Gauss, F. Pawłowski, P. Jørgensen, and C. Hättig J. Chem. Phys. 121 2004 9461
27. E.A. Salter, H. Sekino, and R.J. Bartlett J. Chem. Phys. 87 1987 502
28. R. Kobayashi, H. Koch, P. Jørgensen, and T.J. Lee Chem. Phys. Lett. 211 1993 94
29. V. Mizrahi, and D.P. Shelton Phys. Rev. Lett. 55 1985 696
30. V. Mizrahi, and D.P. Shelton Phys. Rev. A 31 1985 3145
31. W. Klopper, S. Coriani, T. Helgaker, and P. Jørgensen J. Phys. B: At. Mol. Opt. Phys. 37 2004 3753
32. D.P. Shelton Phys. Rev. A 42 1990 2578
33. H. Larsen, J. Olsen, C. Hättig, P. Jørgensen, O. Christiansen, and J. Gauss J. Chem. Phys. 111 1999 1917
34. H. Larsen, K. Hald, J. Olsen, and P. Jørgensen J. Chem. Phys. 115 2001 3015
35. O. Christiansen, H. Koch, P. Jørgensen, and J. Olsen Chem. Phys. Lett. 256 1996 185