Calculation of magnetic properties. VI. Electron correlated nuclear shielding constants and magnetizabilities for thirteen small molecules

Journal of Chemical Physics

Volumn 106, Issue 10, 1997, Pages 4082-4090

  Cybulski, Sławomir M ^a   Bishop, David M ^b  

^a MIAMI UNIVERSITY   (United States)

^b UNIVERSITY OF OTTAWA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; APPROXIMATION THEORY; CARBON MONOXIDE; COMPUTER SIMULATION; ELECTRON ENERGY LEVELS; HYDROCARBONS; HYDROGEN INORGANIC COMPOUNDS; MOLECULES; NITROGEN COMPOUNDS; PARAMAGNETISM; TENSORS;

LINEARIZED COUPLED CLUSTER DOUBLE EXCITATION THEORY; MAGNETIZABILITY; MOLLER-PLESSET THEORY; NUCLEAR SHIELDING CONSTANTS; RELAXED DENSITY MATRIX THEORY; ROTATIONAL G TENSORS; SPIN ROTATION CONSTANTS;

MAGNETIC PROPERTIES;

EID: 0031559207     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.473123     Document Type: Article

References (33)

1. S. M. Cybulski and D. M. Bishop, Mol. Phys. 76, 1289 (1992).
2. S. M. Cybulski and D. M. Bishop, J. Chem. Phys. 98, 8057 (1993).
3. D. M. Bishop and S. M. Cybulski, Mol. Phys. 80, 199 (1993).
4. S. M. Cybulski and D. M. Bishop, J. Chem. Phys. 100, 2019 (1994).
5. S. M. Cybulski and D. M. Bishop, J. Chem. Phys. 101, 424 (1994).
6. S. M. Cybulski and D. M. Bishop, Int. J. Quantum Chem. 49, 371 (1994).
7. H. Fukui, T. Baba, H. Matsuda, and K. Miura, J. Chem. Phys. 100, 6608 (1994).
8. J. Gauss, Chem. Phys. Lett. 229, 198 (1994).
9. J. Gauss and J. F. Stanton, J. Chem. Phys. 102, 251 (1995).
10. J. Gauss and J. F. Stanton, J. Chem. Phys. 103, 3561 (1995).
11. J. Gauss and J. F. Stanton, J. Chem. Phys. 104, 2574 (1996).
12. S. P. A. Sauer, I. Paidarova, and J. Oddershede, Mol. Phys. 81, 87 (1994).
13. GAUSSIAN 92, M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. DeFrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian Inc., Pittsburgh, Pennsylvania, 1992.
14. S. M. Cybulski, TRURL 95 package, Oxford, OH, 1995.
15. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules (Van Nostrand-Reinhold, New York, 1979).
16. S. Carter, I. M. Mills, and J. N. Murrell, J. Mol. Spectrosc. 81, 110 (1980).
17. W. S. Benedict, N. Gailar, and E. K. Plyler, J. Chem. Phys. 24, 1139 (1956).
18. W. S. Benedict and E. K. Plyler, Can. J. Phys. 35, 1235 (1957).
19. W. Oelfke and W. Gordy, J. Chem. Phys. 51, 5336 (1969).
20. K. Yamada, T. Nakagawa, K. Kuchitsu, and Y. Morino, J. Mol. Spectrosc. 38, 70 (1971).
21. D. L. Gray and A. G. Robiette, Mol. Phys. 37, 1901 (1979).
22. G. Strey and I. M. Mills, J. Mol. Spectrosc. 59, 103 (1976).
23. K. Ruud, P.-O. Åstrand, T. Helgaker, and K. V. Mikkelsen, J. Mol. Struct. (Theochem) 388, 231 (1996).
24. J. Rychlewski and W. T. Raynes, Mol. Phys. 41, 843 (1980).
25. A. Rizzo, T. Helgaker, K. Ruud, A. Barszczewicz, M. Jaszuński, and P. Jørgensen, J. Chem. Phys. 102, 8953 (1995).
26. Ch. van Wüllen, Ph.D. Thesis, Bochum 1992; Ch. van Wüllen and W. Kutzelnigg, Chem. Phys. Lett. 205, 563 (1993).
27. Ch. van Wüllen, Ph.D. Thesis, Bochum 1992; Ch. van Wüllen and W. Kutzelnigg, Chem. Phys. Lett. 205, 563 (1993).
28. P.-O. Åstrand and K. V. Mikkelsen, J. Chem. Phys. 104, 648 (1996).
29. S. Coriani, A. Rizzo, K. Ruud, and T. Helgaker, Mol. Phys. 88, 931 (1996).
30. D. Sundholm, J. Gauss, and R. Ahlrichs, Chem. Phys. Lett. 243, 264 (1995).
31. W. H. Flygare, Molecular Structure and Dynamics (Prentice-Hall, Englewood Cliffs, NJ, 1978).
32. E. A. Salter, G. W. Trucks, G. Fitzgerald, and R. J. Bartlett, Chem. Phys. Lett. 141, 61 (1987).
33. E. A. Salter, G. W. Trucks, and R. J. Bartlett, J. Chem. Phys. 90, 1752 (1989).