Nuclear quantum effects in calculated NMR shieldings of benzene; a Feynman path integral study

Molecular Physics

Volumn 99, Issue 13, 2001, Pages 1155-1158

  Schulte, Joachim ^a   Ramírez, Rafael ^a   Böhm, Michael C ^a  

^a DARMSTADT UNIVERSITY OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; COMPUTER SIMULATION; DEGREES OF FREEDOM (MECHANICS); MAGNETIC SHIELDING; MOLECULAR VIBRATIONS; MONTE CARLO METHODS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; POTENTIAL ENERGY; PROBABILITY DISTRIBUTIONS; QUANTUM THEORY;

FEYNMAN PATH INTEGRAL MONTE CARLO; NUCLEAR QUANTUM EFFECT; POTENTIAL ENERGY SURFACE; THERMAL EQUILIBRIUM;

BENZENE;

EID: 0035838761     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/00268970110043048     Document Type: Article

References (29)

1. Gauss, J., 1995, Ber. Bunsenges. Phys. Chem., 99, 1001.
2. Cheeseman, J. R., Trucks, G. W., Keith, T. A., and Frisch, M. J., 1996, J. chem. Phys., 104, 5497.
3. Fleischer, U., Kutzelnigg, W., and Van Wüllen, C., 1998, Encyclopedia of Computational Chemistry, edited by P. v. R. Schleyer (Chichester: Wiley), p. 1287.
4. Schindler, M., and Kutzelnigg, W., 1983, J. Am. chem. Soc., 105, 1360.
5. Hansen, A. E., and Bouman, T. D., 1985, J. chem. Phys., 82, 5035.
6. Lazzeretti, P., Malagoli, M., and Zanasi, R., 1991, J. molec. Struct. (Theochem), 234, 127.
7. Fleischer, U., Kutzelnigg, W., Lazzeretti, P., and Mühlenkamp, V., 1994, J. Am. chem. Soc., 116, 5298.
8. Lazzaretti, P.; Malagoli, M., and Zanasi, R., 1995, J. chem. Phys., 102, 9619.
9. Jameson, C. J., 1991, Chem. Rev., 91, 1375.
10. Jameson, C. J., 1996, Ann. Rev. phys. Chem., 47, 135.
11. Sundholm, D., Gauss, J., and Schäfer, A., 1996, J. chem. Phys., 105, 11051.
12. Marx, D., and Parrinello, M., 1994, Z. Phys. B, 95, 143.
13. Cheng, H.-P., Barnett, R. N., and Landman, U., 1995, Chem. Phys. Lett., 237, 161.
14. Valladares, R. M., Fischer, A. J., and Hayes, W., 1995, Chem. Phys. Lett., 242, 1.
15. Marx, D., Tuckerman, M. E., Hutter, J., and Parrinello, M., 1999, Nature, 397, 601.
16. Böhm, M. C., Ramírez, R., and Schulte, J., 1998, Chem. Phys., 227, 271.
17. Schulte, J., Böhm, M. C., and Ramírez, R., 1998, Molec. Phys., 93, 801.
18. Schulte, J., Ramírez, R., and Böhm, M. C., 2000, Chem. Phys. Lett., 322, 527.
19. Böhm, M. C., Schulte, J., and Ramírez, R., 2000, Chem. Phys. Lett., 332, 117.
20. Böhm, M. C., Schulte, J., Hernández, E., and Ramírez R., 2001, Chem. Phys., 264, 371.
21. Feynman, R. P., and Hibbs, A. R., 1965, Quantum Mechanics and Path Integrals (New York: McGraw-Hill).
22. Kleinert, H., 1993, Pfadintegrale (Mannheim: Wissenschaftverlag).
23. Wolinski, C., Hinton, J. F., and Pulay, P., 1990, J. Am. chem. Soc., 112, 8251.
24. Frisch, M. J., Trucks, G. W., Schlegel, H. B., Gill, P. M. W., Johnson, B. G., Robb, M. A., Cheeseman, J. R., Keith, T. A., Petersson, G. A., Montgomery, J. A., Ragchavachari, K., Al-Laham, M. A., Zakrewski, V. G., Ortiz, J. V., Foresman, J. B., Cioslowski, J., Stefanov, B. B., Nanayakkara, A., Challacombe, M., Peng, C. Y., Ayala, P. Y., Chen, W., Wong, M. W., Andres, J. L., Replogle, E. S., Gomperts, R., Martin, R. L., Fox, D. J., Binkley, J. S., Defrees, D. J., Baker, J., Stewart, J. P., Head-Gordon, M., Gonzalez, C., and Pople, J. A., 1995, Gaussian 94, Revision D.4 (Pittsburgh, PA: Gaussian Inc.).
25. Herzberg, G., 1966, Electronic Spectra of Polyatomic Molecules (New York: Van Nostrand).
26. Jameson, A. K., and Jameson, C. J., 1987, Chem. Phys. Lett., 134, 461.
27. Lazzeretti, P., and Zanasi, R., 1981, J. chem. Phys., 75, 5019.
28. Gauss, J., 1993, J. chem. Phys., 99, 3629.
29. Böhm, M. C., Schulte, J., and Ramírez, R., submitted to Int. J. Quantum Chem.