On the atomic additivity of the zero point vibrational energy in molecules

Journal of Molecular Structure: THEOCHEM

Volumn 672, Issue 1-3, 2004, Pages 201-207

  Barić, Danijela ^a   Maksić, Zvonimir B ^a,b   Vianello, Robert ^a  

^a RUDER BO KOVI INSTITUTE   (Croatia)

^b UNIVERSITY OF ZAGREB   (Croatia)

Author keywords

Conjugate acids; Independent atom model; Organic superbases; Vibrational energy

Indexed keywords

ARTICLE; ATOM; CANONICAL ANALYSIS; ENERGY; EQUILIBRIUM CONSTANT; HYBRIDIZATION; MOLECULAR MODEL; MOLECULE; POLARIZATION; VIBRATION;

EID: 1242309419     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.11.025     Document Type: Article

References (34)

1. The interested reader should consult Maksić Z.B. Theoretical Models of Chemical Bonding. Atomic Hypothesis and the Concept of Molecular Structure. vol. 1:1990;Springer, Berlin.
2. Ramsey N.F. Phys. Rev. 78:1950;699.
3. Ramsey N.F. Phys. Rev. 86:1952;243.
4. Ramsey N.F. Am. Sci. 49:1961;509.
5. Chan S.I., Dubin A.S. J. Chem. Phys. 46:1967;1745.
6. Flygare W.H., Goodisman J. J. Chem. Phys. 49:1968;3122.
7. Deverell C. Mol. Phys. 17:1969;551.
8. Deverell C. Mol. Phys. 18:1970;319.
9. Maksić Z.B. Theoretical Models of Chemical Bonding. Atomic Hypothesis and the Concept of Molecular Structure. vol. 1:1990;283 Springer, Berlin.
10. Z.B. Maksić, unpublished results.
11. Maksić Z.B., Eckert-Maksić M., Rupnik K. Croat. Chem. Acta. 57:1984;1295. and references therein.
12. Pascal P. Ann. Chim. Phys. 19:1910;5.
13. Pacault A. Rev. Sci. 86:1948;38.
14. Maksić Z.B. Maruani J. Molecules in Physics, Chemistry and Biology, a Tribute to R. Daudel, Dordrecht. vol. 3:1989;49.
15. Rhee C.H., Metzger R.M., Wiygul F.M. J. Chem. Phys. 77:1982;899.
16. Miller K.J., Savchik J.A. J. Am. Chem. Soc. 101:1979;7206.
17. Barić D., Maksić Z.B. J. Phys. Chem. A. 106:2002;1612.
18. Barić D., Maksić Z.B., Yañez M. Mol. Phys. 101:2003;1377.
19. Coppens P., Stevens E.D. Adv. Quantum Chem. 10:1977;1.
20. Coppens P. Angew. Chem. 89:1977;33.
21. Flanigan M.C., Komornicki A., McIver J.W. Jr. Sagal A.G. Electronic Structure Calculations. 1977;Plenum Press, New York.
22. Schulman J.M., Disch R.L. Chem. Phys. Lett. 113:1985;291.
23. Ibrahim M.R., Fataftah Z.A. Chem. Phys. Lett. 125:1986;149.
24. Decius J.C., Wilson E.B. Jr. J. Chem. Phys. 19:1951;1409.
25. King W.T., Zelano A.J. J. Chem. Phys. 47:1967;3197.
26. Rysnik-Gaughan R., King W.T. J. Chem. Phys. 57:1972;4530.
27. Scott A.P., Radom L. J. Phys. Chem. 100:1996;16502.
28. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B.G. Johnson, W. Chen, M.W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle and J.A. Pople, Gaussian 98 (Revision A.10, Gaussian, Inc., Pittsburgh PA, 1998.
29. Kovačević K., Eckert-Maksić M., Maksić Z.B. Croat. Chem. Acta. 46:1974;249.
30. Kovačević K., Maksić Z.B. J. Org. Chem. 39:1974;539.
31. Kovačević B., Maksić Z.B., Vianello R., Primorac M. New J. Chem. 26:2002;1329.
32. Maksić Z.B., Kovačević B., Kovaček D. J. Phys. Chem. A. 101:1997;7446.
33. Maksić Z.B., Kovačević B. J. Phys. Chem. A. 102:1998;7324.
34. King W.T. J. Chem. Phys. 57:1972;4535.