Critical test of quantum cluster equilibrium theory: Formic acid at B3LYP/6-31+G* hybrid density functional level

Journal of Chemical Physics

Volumn 109, Issue 14, 1998, Pages 5945-5947

  Wendt, Mark A ^a   Weinhold, Frank ^a   Farrar, Thomas C ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001064117     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477218     Document Type: Article

References (20)

1. F. Weinhold, J. Mol. Struct.: THEOCHEM 398, 181 (1997) (WATOC Symposium volume).
2. R. Ludwig, F. Weinhold, and T. C. Farrar, J. Chem. Phys. 103, 6941 (1995).
3. R. Ludwig, F. Weinhold, and T. C. Farrar, J. Chem. Phys. 102, 5118 (1995);
4. 103, 3636 (1995).
5. F. Weinhold, J. Chem. Phys. 109, 367 (1998).
6. F. Weinhold, J. Chem. Phys. 109, 373 (1998).
7. vol=1.613 to fix the boiling point (373.65 K) and molar density (37.7 mL/mol) of HCOOH at standard-state conditions; see Ref. 1.
8. F. H. Stillinger and T. A. Weber, Phys. Rev. A 25, 978 (1982).
9. S. W. Benson, J. Am. Chem. Soc. 118, 10645 (1996).
10. R. Ludwig, F. A. Weinhold, and T. C. Farrar, Ber Bunsenges. Phys. Chem. 102, 197 (1998);
11. 102, 205 (1998).
12. A. S. Coolidge, J. Am. Chem. Soc. 102, 205 (1998).
13. A. S. Coolidge, J. Am. Chem. Soc. 52, 1874 (1930).
14. D. Ambrose and N. B. Ghiassee, J. Chem. Thermodyn. 19, 505 (1987).
15. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian 94, Revision E.2 (Gaussian Inc.: Pittsburgh, PA, 1995).
16. G. E. Tomlinson, B. Curnette, and C. E. Hathaway, J. Mol. Spectrosc. 36, 26 (1970).
17. J. W. Stout and L. H. Fisher, J. Chem. Phys. 9, 163 (1941).
18. R. C. Millikan and K. S. Pitzer, J. Am. Chem. Soc. 80, 3515 (1958).
19. J. E. Bertie and K. H. Michaelian, J. Chem. Phys. 76, 886 (1982).
20. For example, the average 1.1% difference in monomer population could arise from only a 0.2 kJ/mol error in dimer binding energy.