Theoretical Study of Formic Acid Anhydride Formation from Carbonyl Oxide in the Atmosphere

Journal of Physical Chemistry A

Volumn 104, Issue 2, 2000, Pages 380-388

  Aplincourt, P ^a   Ruiz Lopez M F ^a  

^a NANCY UNIVERSITÉ   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0034688426     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9928208     Document Type: Article

References (64)

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36. Density Functional calculations are carried out using the hybrid B3LYP functional that combines the three-parameter B3 exchange functional (Becke, A. D. J. Chem. Phys. 1993, 98, 5648) and the LYP correlation functional (Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785). For Möller-Plesset (MP2, MP4) and coupled cluster (CC) methods, see, for instance: Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory; Macmillan: New York, 1986. For multiconfiguration SCF methods (MCSCF), see, for instance: Roos, B. O. Ab initio Methods in Quantum Chemistry II; Wiley: New York, 1987 (for CASSCF) and Roos, B. O.; Anderson, K.; Fülscher, M. P.; Malmqvist, P.; Serrano-Andrés, L.; Pierloot, K.; Merchan, M. Advances in Chemical Physics, Vol. XCIII; Wiley and Sons: New York, 1996 (for CASPT2). The references for the basis sets cited in this work are: Henre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257 (for 6-31G) and Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650 (for 6-311G). The usual (d,p) notation holds for polarization orbitals, as proposed in: Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213. The ANO basis sets are described in: Almlöf, J.; Faegri, K., Jr.; Korsell, K. J. Chem. Phys. 1986, 86, 4070.
37. Density Functional calculations are carried out using the hybrid B3LYP functional that combines the three-parameter B3 exchange functional (Becke, A. D. J. Chem. Phys. 1993, 98, 5648) and the LYP correlation functional (Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785). For Möller-Plesset (MP2, MP4) and coupled cluster (CC) methods, see, for instance: Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory; Macmillan: New York, 1986. For multiconfiguration SCF methods (MCSCF), see, for instance: Roos, B. O. Ab initio Methods in Quantum Chemistry II; Wiley: New York, 1987 (for CASSCF) and Roos, B. O.; Anderson, K.; Fülscher, M. P.; Malmqvist, P.; Serrano-Andrés, L.; Pierloot, K.; Merchan, M. Advances in Chemical Physics, Vol. XCIII; Wiley and Sons: New York, 1996 (for CASPT2). The references for the basis sets cited in this work are: Henre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257 (for 6-31G) and Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650 (for 6-311G). The usual (d,p) notation holds for polarization orbitals, as proposed in: Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213. The ANO basis sets are described in: Almlöf, J.; Faegri, K., Jr.; Korsell, K. J. Chem. Phys. 1986, 86, 4070.
38. Density Functional calculations are carried out using the hybrid B3LYP functional that combines the three-parameter B3 exchange functional (Becke, A. D. J. Chem. Phys. 1993, 98, 5648) and the LYP correlation functional (Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785). For Möller-Plesset (MP2, MP4) and coupled cluster (CC) methods, see, for instance: Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory; Macmillan: New York, 1986. For multiconfiguration SCF methods (MCSCF), see, for instance: Roos, B. O. Ab initio Methods in Quantum Chemistry II; Wiley: New York, 1987 (for CASSCF) and Roos, B. O.; Anderson, K.; Fülscher, M. P.; Malmqvist, P.; Serrano-Andrés, L.; Pierloot, K.; Merchan, M. Advances in Chemical Physics, Vol. XCIII; Wiley and Sons: New York, 1996 (for CASPT2). The references for the basis sets cited in this work are: Henre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257 (for 6-31G) and Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650 (for 6-311G). The usual (d,p) notation holds for polarization orbitals, as proposed in: Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213. The ANO basis sets are described in: Almlöf, J.; Faegri, K., Jr.; Korsell, K. J. Chem. Phys. 1986, 86, 4070.
39. Density Functional calculations are carried out using the hybrid B3LYP functional that combines the three-parameter B3 exchange functional (Becke, A. D. J. Chem. Phys. 1993, 98, 5648) and the LYP correlation functional (Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785). For Möller-Plesset (MP2, MP4) and coupled cluster (CC) methods, see, for instance: Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory; Macmillan: New York, 1986. For multiconfiguration SCF methods (MCSCF), see, for instance: Roos, B. O. Ab initio Methods in Quantum Chemistry II; Wiley: New York, 1987 (for CASSCF) and Roos, B. O.; Anderson, K.; Fülscher, M. P.; Malmqvist, P.; Serrano-Andrés, L.; Pierloot, K.; Merchan, M. Advances in Chemical Physics, Vol. XCIII; Wiley and Sons: New York, 1996 (for CASPT2). The references for the basis sets cited in this work are: Henre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257 (for 6-31G) and Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650 (for 6-311G). The usual (d,p) notation holds for polarization orbitals, as proposed in: Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213. The ANO basis sets are described in: Almlöf, J.; Faegri, K., Jr.; Korsell, K. J. Chem. Phys. 1986, 86, 4070.
40. Density Functional calculations are carried out using the hybrid B3LYP functional that combines the three-parameter B3 exchange functional (Becke, A. D. J. Chem. Phys. 1993, 98, 5648) and the LYP correlation functional (Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785). For Möller-Plesset (MP2, MP4) and coupled cluster (CC) methods, see, for instance: Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory; Macmillan: New York, 1986. For multiconfiguration SCF methods (MCSCF), see, for instance: Roos, B. O. Ab initio Methods in Quantum Chemistry II; Wiley: New York, 1987 (for CASSCF) and Roos, B. O.; Anderson, K.; Fülscher, M. P.; Malmqvist, P.; Serrano-Andrés, L.; Pierloot, K.; Merchan, M. Advances in Chemical Physics, Vol. XCIII; Wiley and Sons: New York, 1996 (for CASPT2). The references for the basis sets cited in this work are: Henre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257 (for 6-31G) and Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650 (for 6-311G). The usual (d,p) notation holds for polarization orbitals, as proposed in: Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213. The ANO basis sets are described in: Almlöf, J.; Faegri, K., Jr.; Korsell, K. J. Chem. Phys. 1986, 86, 4070.
41. Density Functional calculations are carried out using the hybrid B3LYP functional that combines the three-parameter B3 exchange functional (Becke, A. D. J. Chem. Phys. 1993, 98, 5648) and the LYP correlation functional (Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785). For Möller-Plesset (MP2, MP4) and coupled cluster (CC) methods, see, for instance: Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory; Macmillan: New York, 1986. For multiconfiguration SCF methods (MCSCF), see, for instance: Roos, B. O. Ab initio Methods in Quantum Chemistry II; Wiley: New York, 1987 (for CASSCF) and Roos, B. O.; Anderson, K.; Fülscher, M. P.; Malmqvist, P.; Serrano-Andrés, L.; Pierloot, K.; Merchan, M. Advances in Chemical Physics, Vol. XCIII; Wiley and Sons: New York, 1996 (for CASPT2). The references for the basis sets cited in this work are: Henre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257 (for 6-31G) and Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650 (for 6-311G). The usual (d,p) notation holds for polarization orbitals, as proposed in: Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213. The ANO basis sets are described in: Almlöf, J.; Faegri, K., Jr.; Korsell, K. J. Chem. Phys. 1986, 86, 4070.
42. Density Functional calculations are carried out using the hybrid B3LYP functional that combines the three-parameter B3 exchange functional (Becke, A. D. J. Chem. Phys. 1993, 98, 5648) and the LYP correlation functional (Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785). For Möller-Plesset (MP2, MP4) and coupled cluster (CC) methods, see, for instance: Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory; Macmillan: New York, 1986. For multiconfiguration SCF methods (MCSCF), see, for instance: Roos, B. O. Ab initio Methods in Quantum Chemistry II; Wiley: New York, 1987 (for CASSCF) and Roos, B. O.; Anderson, K.; Fülscher, M. P.; Malmqvist, P.; Serrano-Andrés, L.; Pierloot, K.; Merchan, M. Advances in Chemical Physics, Vol. XCIII; Wiley and Sons: New York, 1996 (for CASPT2). The references for the basis sets cited in this work are: Henre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257 (for 6-31G) and Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650 (for 6-311G). The usual (d,p) notation holds for polarization orbitals, as proposed in: Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213. The ANO basis sets are described in: Almlöf, J.; Faegri, K., Jr.; Korsell, K. J. Chem. Phys. 1986, 86, 4070.
43. Density Functional calculations are carried out using the hybrid B3LYP functional that combines the three-parameter B3 exchange functional (Becke, A. D. J. Chem. Phys. 1993, 98, 5648) and the LYP correlation functional (Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785). For Möller-Plesset (MP2, MP4) and coupled cluster (CC) methods, see, for instance: Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory; Macmillan: New York, 1986. For multiconfiguration SCF methods (MCSCF), see, for instance: Roos, B. O. Ab initio Methods in Quantum Chemistry II; Wiley: New York, 1987 (for CASSCF) and Roos, B. O.; Anderson, K.; Fülscher, M. P.; Malmqvist, P.; Serrano-Andrés, L.; Pierloot, K.; Merchan, M. Advances in Chemical Physics, Vol. XCIII; Wiley and Sons: New York, 1996 (for CASPT2). The references for the basis sets cited in this work are: Henre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257 (for 6-31G) and Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650 (for 6-311G). The usual (d,p) notation holds for polarization orbitals, as proposed in: Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213. The ANO basis sets are described in: Almlöf, J.; Faegri, K., Jr.; Korsell, K. J. Chem. Phys. 1986, 86, 4070.
44. Density Functional calculations are carried out using the hybrid B3LYP functional that combines the three-parameter B3 exchange functional (Becke, A. D. J. Chem. Phys. 1993, 98, 5648) and the LYP correlation functional (Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785). For Möller-Plesset (MP2, MP4) and coupled cluster (CC) methods, see, for instance: Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory; Macmillan: New York, 1986. For multiconfiguration SCF methods (MCSCF), see, for instance: Roos, B. O. Ab initio Methods in Quantum Chemistry II; Wiley: New York, 1987 (for CASSCF) and Roos, B. O.; Anderson, K.; Fülscher, M. P.; Malmqvist, P.; Serrano-Andrés, L.; Pierloot, K.; Merchan, M. Advances in Chemical Physics, Vol. XCIII; Wiley and Sons: New York, 1996 (for CASPT2). The references for the basis sets cited in this work are: Henre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257 (for 6-31G) and Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650 (for 6-311G). The usual (d,p) notation holds for polarization orbitals, as proposed in: Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213. The ANO basis sets are described in: Almlöf, J.; Faegri, K., Jr.; Korsell, K. J. Chem. Phys. 1986, 86, 4070.
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