Classical and Geometrical Theory of Chemical and Phase Thermodynamics

Classical and Geometrical Theory of Chemical and Phase Thermodynamics

Volumn , Issue , 2008, Pages 1-490

  Weinhold, Frank ^a  

^a NONE

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EID: 84889401438     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9780470435069     Document Type: Book

References (22)

1. F. Weinhold. Nature of H-bonding in clusters, liquids, and enzymes: an ab initio, natural bond orbital perspective. J. Mol. Struct. (THEOCHEM) [WATOC 1996 Symposium Issue] 398-399, 181-97 (1997).
2. F. Weinhold and C. R. Landis. Supramolecular bonding. In Valency and Bonding: A Natural Bond Orbital Donor-Acceptor Perspective (Cambridge University Press, Cambridge, 2005), Chap. 5.
3. F. Weinhold. Resonance character of hydrogen-bonding interactions in water and other H-bonded species. Adv. Protein Chem. 72, 121-55 (2006).
4. F. Weinhold. Quantum cluster equilibrium theory of liquids: general theory and computer implementation. J. Chem. Phys. 109, 367-72 (1998).
5. F. Weinhold. Quantum cluster equilibrium theory of liquids: illustrative application to water. J. Chem. Phys. 109, 373-84 (1998).
6. R. Ludwig, F. Weinhold, and T. C. Farrar. Experimental and theoretical studies of hydrogen bonding in neat, liquid formamide. J. Chem. Phys. 102, 5118-25 (1995).
7. R. Ludwig, F. Weinhold, and T. C. Farrar. Temperature dependence of hydrogen bonding in neat, liquid formamide. J. Chem. Phys. 103, 3636-42 (1995).
8. R. Ludwig, F.Weinhold, and T. C. Farrar. Experimental and theoretical determination of the temperature dependence of deuteron and oxygen quadrupole coupling constants of liquid water. J. Chem. Phys. 103, 6941-50 (1995).
9. R. Ludwig, F. Weinhold, and T. C. Farrar. Theoretical study of hydrogen bonding in liquid and gaseous N-methylformamide. J. Chem. Phys. 107, 499-507 (1997).
10. M. A. Wendt, J. Meiler, F. Weinhold, and T. C. Farrar. Solvent and concentration dependence of the hydroxyl chemical shift of methanol. Mol. Phys. 93, 145-51 (1998).
11. R. Ludwig, T. C. Farrar, and F. Weinhold. Quantum cluster equilibrium theory of liquids: molecular clusters and thermodynamics of liquid ammonia. Ber. Bunsenges. Phys. Chem. 102, 197-204 (1998).
12. R. Ludwig, T. C. Farrar, and F. Weinhold. Quantum cluster equilibrium theory of liquids: temperature dependent chemical shifts, quadrupole coupling constants, and vibrational frequencies of liquid ammonia. Ber. Bunsenges. Phys. Chem. 102, 205-12 (1998).
13. R. Ludwig, O. Reis, R. Winter, F. Weinhold, and T. C. Farrar. Quantum cluster equilibrium theory of liquids: temperature dependence of hydrogen bonding in liquid N-methylacetamide studied by IR spectra. J. Phys. Chem. B 102, 9312-18 (1998).
14. M. A. Wendt, T. C. Farrar, and F. Weinhold. Critical test of quantum cluster equilibrium theory: formic acid at B3LYP/6-31{thorn}G* hybrid density functional level. J. Chem. Phys. 109, 5945-7 (1998).
15. R. Ludwig, F. Weinhold, and T. C. Farrar. Quantum cluster equilibrium theory of liquids: molecular clusters and thermodynamics of liquid ethanol. Mol. Phys. 97, 465-77 (1999).
16. R. Ludwig, F. Weinhold, and T. C. Farrar. Quantum cluster equilibrium theory of liquids: temperature dependent chemical shifts, quadrupole coupling constants and vibrational frequencies in liquid ethanol. Mol. Phys. 97, 479-86 (1999).
17. R. Ludwig and F. Weinhold. Quantum cluster equilibrium theory of liquids: light and heavy QCE/3-21G water. Phys. Chem. Chem. Phys. 2, 1613-19 (1999).
18. R. Ludwig and F. Weinhold. Quantum cluster equilibrium theory of liquids: isotopically substituted QCE/3-21G model water. Z. Phys. Chem. 216, 659-74 (2002).
19. P. Borowski, J. Jaroniec, T. Janowski, and K. Wolinski. Quantum cluster equilibrium theory treatment of hydrogen-bonded liquids: water, methanol and ethanol. Mol. Phys. 101, 1413-21 (2003). [This paper suggests the need for more accurate treatment of free cluster rotations that become hindered librations at normal liquid densities, thus reducing the populations of larger clusters.]
20. R. Ludwig and F. Weinhold. Quantum cluster equilibrium theory of liquids: freezing of QCE/3-21G water to tetrakaidecahedral "bucky-ice." J. Chem. Phys. 110, 508-15 (1999).
21. R. Ludwig and F. Weinhold. Quantum cluster equilibrium theory of liquids: freezing of QCE/3-21G water to tetrakaidecahedral "bucky-ice." J. Chem. Phys. 110, 508-15 (1999).
22. P. Wernet, D. Nordlund, U. Bergmann, M. Cavalleri, M. Odelius, H. Ogasawara, L. A. Naslund, T. K. Hirsch, L. Ojamäe, P. Glatzel, L. G. M. Pettersson, and A. Nilsson. The structure of the first coordination shell in liquid water. Science 304, 995-9 (2004).