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Volumn 105, Issue 1, 2001, Pages 2-4

Evidence for a lower enthalpy of formation of hydroxyl radical and a lower gas-phase bond dissociation energy of water

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; DISSOCIATION; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; ENTHALPY; HYDROGEN; HYDROGEN BONDS; OXYGEN; POSITIVE IONS; POTENTIAL ENERGY; SPECTROSCOPIC ANALYSIS; WATER;

EID: 0035127983     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp003711s     Document Type: Article
Times cited : (178)

References (32)
  • 8
    • 0000089883 scopus 로고
    • -1 by the author to compensate for suspected underestimate.
    • (1956) Ark. Fys. , vol.11 , pp. 281
    • Barrow, R.F.1
  • 21
    • 0001515548 scopus 로고
    • Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 700, 4498. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 707,7795. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 707,7975. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 707,10936. Asher, R. L.; Appelman, E. H.; Ruscic, B. J. Chem. Phys. 1996, 705, 9781. Asher, R. L.; Ruscic, B. J. Chem. Phys. 1997, 706, 210.
    • Ruscic, B.; Berkowitz, J. J. Phys. Chem. 1993, 97, 11451. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 700, 4498. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 707,7795. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 707,7975. Ruscic, B.; Berkowitz, J. J. Chem. Phys. 1994, 707,10936. Asher, R. L.; Appelman, E. H.; Ruscic, B. J. Chem. Phys. 1996, 705, 9781. Asher, R. L.; Ruscic, B. J. Chem. Phys. 1997, 706, 210.
    • (1993) J. Phys. Chem. , vol.97 , pp. 11451
    • Ruscic, B.1    Berkowitz, J.2
  • 24
    • 0037780883 scopus 로고
    • Knowles, P. J.; Wemer, H.-J. Chem. Phys. Lett. 1985, 775, 259. Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1988,89,5803. Knowles, P. J.; Wemer, H.-J. Chem. Phys. Lett. 1988, 745, 514.
    • Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1985, 82, 5053. Knowles, P. J.; Wemer, H.-J. Chem. Phys. Lett. 1985, 775, 259. Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1988,89,5803. Knowles, P. J.; Wemer, H.-J. Chem. Phys. Lett. 1988, 745, 514.
    • (1985) J. Chem. Phys. , vol.82 , pp. 5053
    • Werner, H.-J.1    Knowles, P.J.2
  • 25
    • 33746614482 scopus 로고
    • Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Pliys. 1992, 96, 6796. Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1995, 103, 4572.
    • Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Pliys. 1992, 96, 6796. Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1995, 103, 4572.
    • (1989) J. Chem. Phys. , vol.90 , pp. 1007
    • Dunning Jr., T.H.1
  • 26
    • 0000122016 scopus 로고
    • Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Client. Phys. Lett. 1989, 757, 479. Watts, J. D.; Gauss, J.; Bartlett, R. J. J. Client. Phys. 1993, 98, 8718.
    • Purvis, G. D., III.; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Client. Phys. Lett. 1989, 757, 479. Watts, J. D.; Gauss, J.; Bartlett, R. J. J. Client. Phys. 1993, 98, 8718.
    • (1982) J. Chem. Phys. , vol.76 , pp. 1910
    • Purvis III, G.D.1    Bartlett, R.J.2
  • 27
    • 0004133516 scopus 로고    scopus 로고
    • The calculations were done with MOLPRO-2000 (Werner, H. J.; Knowles, P. J.; Almlof, J.; Amos, R. D.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Elbert, S. T.; Hampel, C.; Lindh, R.; Lloyd, A. W.; Meyer, W.; Nicklass, A.; Peterson, K. A.; Pitzer, R. M.; Stone, A. J.; Taylor, P. R.; Mura, M. E.; Pulay, P.; Schütz, M.; Stoll, H.; Thorsteinsson, T. MOLPRO. Universität Stuttgart, Stuttgart, Germany, University of Sussex, Palmer, Brighton, England, 1997), Gaussian 98 (Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Petersson, G. A.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaroni, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T. A.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andreas, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, A.7; Gaussian, Inc.: Pittsburgh PA, 1998) and ACES II. ACES II is a program product of the Quantum Theory Project, University of Florida, 1998. Authors: Gauss, J.; Watts, J. D.; Nooijen, M.; Oliphant, N. Perera, S. A.; Szalay, P. G.; Lauderdale, W. J.; Gwaltney, S. R.; Beck, S. Balkova, A.; Bernholdt, D. E.; Baeck, K.-K.; Rozyczko, P.; Sekino, H. Hober, C.; Bartlett. R. J. Integral packages include VMOL (Almlöf, J. Taylor, P. R.), VPROPS (Taylor, P. R.), and ABACUS (Helgaker, T. Jensen, H. J. A.; Jørgensen, P.; Olsen J. and Taylor, P. R.) computer programs. All of the work was performed on an SGI Origin 2000 or an SGI PowerChallenge.
    • Gaussian 98, A.7
  • 29
    • 33645877322 scopus 로고
    • Hampel, C.; Peterson, K. A.; Werner, H. J. Chem. Phys. Lett. 1990, 790, 1. Deegan, M. J. O.; Knowles, P. J. Chem. Phys. Lett. 1994, 227, 321. Knowles, P. J.; Hampel, C.; Werner, H. J. J. Chem. Phys. 1988, 99, 5219.
    • (1990) Chem. Phys. Lett. , vol.790 , pp. 1
    • Hampel, C.1    Peterson, K.A.2    Werner, H.J.3
  • 30
    • 33845280230 scopus 로고
    • Rittby, M.; Bartlett, R. J. J. Phys. Chem. 1988, 92, 3033; R/CCSD(T) is requested in MOLPRO by the keyword "UCCSD(T)" when combined with an ROHF wave function.
    • (1988) J. Phys. Chem. , vol.92 , pp. 3033
    • Rittby, M.1    Bartlett, R.J.2


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