Rototranslational sum rules for electromagnetic hypershielding at the nuclei and related atomic Cartesian derivatives of the optical rotatory power

Journal of Chemical Physics

Volumn 128, Issue 24, 2008, Pages

  Lígeois, Vincent ^a   Champagne, Benòt ^a   Lazzeretti, Paolo ^b  

^a UNIVERSITY OF NAMUR   (Belgium)

^b UNIVERSITY OF MODENA AND REGGIO EMILIA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CARTESIAN; ELECTROMAGNETIC (EM); MOLECULAR PROPERTIES; OPTICAL ROTATORY POWER; SUM RULES;

EID: 46149093502     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2943139     Document Type: Article

References (39)

1. L. D. Barron and A. D. Buckingham, Mol. Phys. MOPHAM 0026-8976 10.1080/00268977100101091 20, 1111 (1971).
2. W. Hug, Handbook of Vibrational Spectroscopy (Wiley, Chichester, 2002), Vol. 1, p. 175.
3. L. D. Barron, Molecular Light Scattering and Optical Activity (Cambridge University Press, Cambridge, 2004).
4. A. D. Buckingham, Adv. Chem. Phys. ADCPAA 0065-2385 10.1002/ 9780470143582.ch2 12, 107 (1967).
5. V. Lígeois, K. Ruud, and B. Champagne, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2801986 127, 204105 (2007).
6. S. T. Epstein, The Variation Method in Quantum Chemistry (Academic, New York, 1974).
7. P. Lazzeretti, Theor. Chem. Acc. TCACFW 1432-881X 10.1007/s00214-006- 0093-5 116, 420 (2006).
8. P. W. Fowler and A. D. Buckingham, Chem. Phys. CMPHC2 0301-0104 10.1016/0301-0104(85)80131-2 98, 167 (1985).
9. P. Lazzeretti, Adv. Chem. Phys. ADCPAA 0065-2385 10.1002/9780470141243. ch8 75, 507 (1987).
10. F. Faglioni, P. Lazzeretti, M. Malagoli, R. Zanasi, and T. Prosperi, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100113a012 97, 2535 (1993).
11. A. Soncini, P. Lazzeretti, V. Bakken, and T. Helgaker, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1630016 120, 3142 (2004).
12. P. Lazzeretti and R. Zanasi, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.450101 84, 3916 (1986).
13. O. Quinet, B. Champagne, and P. Lazzeretti, Comput. Phys. Commun. CPHCBZ 0010-4655 173, 131 (2005).
14. S. A. C. McDowell and A. D. Buckingham, J. Chem. Soc., Faraday Trans. JCFTEV 0956-5000 10.1039/ft9928803281 88, 3281 (1992).
15. W. Hug, Chem. Phys. CMPHC2 0301-0104 10.1016/S0301-0104(00)00390-6 264, 53 (2001).
16. O. Quinet, V. Lígeois, and B. Champagne, J. Chem. Theory Comput. JCTCCE 1549-9618 10.1021/ct049888y 1, 444 (2005).
17. M. Reiher, V. Lígeois, and K. Ruud, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp052123h 109, 7567 (2005).
18. M. Pecul, E. Lamparska, C. Cappelli, L. Frediani, and K. Ruud, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp056443c 110, 2807 (2006).
19. W. Hug and M. Fedorovksy, Theor. Chem. Acc. TCACFW 1432-881X 10.1007/s00214-006-0185-2 119, 113 (2008).
20. P. L. Polavarapu, L. Hecht, and L. D. Barron, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100111a014 97, 1793 (1993).
21. M. Pecul and A. Rizzo, Mol. Phys. MOPHAM 0026-8976 10.1080/ 0026897031000109365 101, 2073 (2003).
22. K. J. Jalkanen, R. M. Nieminen, M. Knapp-Mohammady, and S. Suhai, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.10511 92, 239 (2003).
23. S. Luber, C. Herrmann, and M. Reiher, J. Phys. Chem. B JPCBFK 1089-5647 112, 2218 (2008).
24. C. Herrmann, K. Ruud, and M. Reiher, ChemPhysChem CPCHFT 1439-4235 10.1002/cphc.200600391 7, 2189 (2006).
25. G. Zuber and W. Hug, Helv. Chim. Acta HCACAV 0018-019X 10.1002/hlca.200490200 87, 2208 (2004).
26. G. Zuber, M.-R. Goldsmith, D. N. Beratan, and P. Wipf, ChemPhysChem CPCHFT 1439-4235 10.1002/cphc.200400544 6, 595 (2005).
27. J. Haesler, I. Schindelholz, E. Riguet, C. G. Bochet, and W. Hug, Nature (London) NATUAS 0028-0836 10.1038/nature05653 446, 526 (2007).
28. J. Kapitan, V. Baumruk, and P. Bour, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja057337r 128, 2438 (2006).
29. L. Barron, F. Zhu, and L. Hecht, Vib. Spectrosc. VISPEK 0924-2031 42, 15 (2006).
30. E. Lamparska, V. Lígeois, O. Quinet, and B. Champagne, ChemPhysChem CPCHFT 1439-4235 10.1002/cphc.200600451 7, 2366 (2006).
31. F. London, J. Phys. Radium JPRAAJ 0368-3842 10.1051/jphysrad: 01937008010039700 8, 397 (1937).
32. P. Lazzeretti, Handbook of Molecular Physics and Quantum Chemistry (Wiley, Chichester, 2003), Vol. 3, p. 53.
33. DALTON, a molecular electronic structure program, Release 2.0 (2005), see http://www.kjemi.uio.no/software/dalton/dalton.html.
34. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1677527 56, 2257 (1972).
35. T. H. Dunning, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.456153 90, 1007 (1989).
36. V. Bakken, T. Helgaker, W. Klopper, and K. Ruud, Mol. Phys. MOPHAM 0026-8976 10.1080/002689799165512 96, 653 (1999).
37. P. Lazzeretti, M. Malagoli, and R. Zanasi, CNR Research Report 1/67, 1991.
38. K. Wolinski, B. O. Roos, and A. J. Sadlej, Theor. Chim. Acta TCHAAM 0040-5744 10.1007/BF00527668 68, 431 (1985).
39. R. Zanasi and P. Lazzeretti, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.451504 85, 5932 (1986).