Implicit zero-point vibration energy and thermal corrections in rapid estimation of enthalpies of formation from Hartree-Fock total energy and partial charges

Journal of Physical Chemistry A

Volumn 107, Issue 5, 2003, Pages 736-744

  Ruzsinszky, Adrienn ^a   Van Alsenoy, Christian ^b   Csonka, Gábor I ^a  

^a BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

^b UNIVERSITY OF ANTWERP   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CALCULATIONS; CARBON; ELECTRON ENERGY LEVELS; ESTIMATION; FLUORINE; HYDROGEN; MOLECULES; NITROGEN; OXYGEN; SET THEORY;

ATOMIC PARTIAL CHARGES; BASIS SET; ENTHALPY OF FORMATION; HARTREE FOCK TOTAL ENERGY; IMPLICIT ZERO POINT VIBRATION ENERGY; NATURAL POPULATION ANALYSIS; THERMAL CORRECTION CALCULATIONS; ZERO POINT ENERGY;

ENTHALPY;

EID: 0037421878     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp026234h     Document Type: Article

References (21)

1. Kristyan, S.; Csonka, G. I. Chem. Phys. Lett. 1999, 307, 469.
2. Kristyán S.; Csonka, G. I. J. Comput. Chem. 2001, 22, 241.
3. Kristyán, S.; Ruzsinszky, A.; Csonka, G. I. J. Phys. Chem. A 2001, 105, 1926.
4. (a) Kristyán, S.; Ruzszinszky, A.; Csonka, G. I. Theor. Chem. Acc. 2001, 106, 319.
5. (b) Kristyán, S.; Ruzsinszky, A.; Csonka, G. I. Theor. Chem. Acc. 2001, 106, 404.
6. Reed, A. E.; Weinstock, R. B.; Weinhold, F. J. J. Chem. Phys. 1985, 83, 735.
7. Hirshfeld, F. L. Theor. Chim. Acta Berl. 1977, 44, 129.
8. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 1997, 106, 1063.
9. Curtiss, L. A.; Redfern, P. C.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1998, 109, 42.
10. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 2000, 112, 7374.
11. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1998, 109, 7764.
12. Ruzsinszky, A.; Van Alsenoy, C.; Csonka, G. I. Submitted for publication.
13. Rousseau, B.; Peeters, A.; Van Alsenoy, C. Chem. Phys. Lett. 2000, 324, 189.
14. Ruzsinszky, A.; Oláh, J.; Van Alsenoy, C.; Csonka, G. I. THEOCHEM 2002, 589-590C, 1-5.
15. Curtiss, L. A. http://chemistry.anl.gov/compmat/g399/zpe.htm.
16. Ruzsinszky, A.; Kristyán, S.; Csonka, G. I. J. Phys. Chem. A, submitted.
17. Curtiss, L. A.; Redferm, P. C.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 2001, 114, 108.
18. CCCBDB, http://srdata.nist.gov/ccbdb/.
19. Asher, R. L.; Appelman, E. H.; Ruscic, B. J. Chem. Phys. 1996, 105, 9781.
20. Cioslowski, J.; Schimeczek, M.; Liu, G.; Stoyanov, V. J. Chem. Phys. 2000, 113, 9377.
21. Margitfalvi, J.; Ruzsinsky, A.; Kristyán, S.; Csonka, G. I. Manuscript in preparation.