Spin-orbit coupling patterns induced by twist and pyramidalization modes in C2H4: A quantitative study and a qualitative analysis

Journal of Physical Chemistry A

Volumn 102, Issue 29, 1998, Pages 5923-5936

  Danovich, David ^a   Marian, Christel M ^b   Neuheuser, Thomas ^b   Peyerimhoff, Sigrid D ^b   Shaik, Sason ^a  

^a HEBREW UNIVERSITY OF JERUSALEM   (Israel)

^b UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001212273     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp980391s     Document Type: Article

References (69)

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3. General sources for discussions of SOC are (a) Lefebvre-Brion, H.; Field, R. W. Perturbations in the Spectra of Diatomic Molecules; Academic Press: New York, 1986. (b) McGlynn, S. P.; Azumi, T.; Kinoshita, M. Molecular Spectroscopy of the Triplet State; Prentice-Hall: Englewood-Cliffs, NJ, 1969. (c) Matsen, F. A.; Klein, D. J. Adv. Photochem. 1969, 7, 1. (d) Richards, W. G.; Trivedi, H. P.; Cooper, D. L. Spin-Orbit Coupling in Molecules; Clarendon Press: Oxford, 1981. (e) Ross, R. B.; Christiansen, R. A. Adv. Quantum Chem. 1988, 19, 139. (f) Lower, K. S.; El-Sayed, M. A. Chem. Rev. 1966, 66, 199. (g) Hess, B. A.; Marian, C. M.; Peyerimhoff, S. D. In Molecular Electronic Structure; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; part I. p 152-278. (h) Langhoff, S. R.; Kern, C. W. In Modern Theoretical Chemistry: Schaeffer, H. F., III, Ed.; Plenum Press: New York, 1977; Vol 4. (i) Marian, C. M. In Problem Solving in Computational Molecular Science: Molecules in Different Environments; Wilson, S., Dieckersen, G. H. F., Eds.; Kluwer: Dordrecht, 1997.
4. General sources for discussions of SOC are (a) Lefebvre-Brion, H.; Field, R. W. Perturbations in the Spectra of Diatomic Molecules; Academic Press: New York, 1986. (b) McGlynn, S. P.; Azumi, T.; Kinoshita, M. Molecular Spectroscopy of the Triplet State; Prentice-Hall: Englewood-Cliffs, NJ, 1969. (c) Matsen, F. A.; Klein, D. J. Adv. Photochem. 1969, 7, 1. (d) Richards, W. G.; Trivedi, H. P.; Cooper, D. L. Spin-Orbit Coupling in Molecules; Clarendon Press: Oxford, 1981. (e) Ross, R. B.; Christiansen, R. A. Adv. Quantum Chem. 1988, 19, 139. (f) Lower, K. S.; El-Sayed, M. A. Chem. Rev. 1966, 66, 199. (g) Hess, B. A.; Marian, C. M.; Peyerimhoff, S. D. In Molecular Electronic Structure; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; part I. p 152-278. (h) Langhoff, S. R.; Kern, C. W. In Modern Theoretical Chemistry: Schaeffer, H. F., III, Ed.; Plenum Press: New York, 1977; Vol 4. (i) Marian, C. M. In Problem Solving in Computational Molecular Science: Molecules in Different Environments; Wilson, S., Dieckersen, G. H. F., Eds.; Kluwer: Dordrecht, 1997.
5. General sources for discussions of SOC are (a) Lefebvre-Brion, H.; Field, R. W. Perturbations in the Spectra of Diatomic Molecules; Academic Press: New York, 1986. (b) McGlynn, S. P.; Azumi, T.; Kinoshita, M. Molecular Spectroscopy of the Triplet State; Prentice-Hall: Englewood-Cliffs, NJ, 1969. (c) Matsen, F. A.; Klein, D. J. Adv. Photochem. 1969, 7, 1. (d) Richards, W. G.; Trivedi, H. P.; Cooper, D. L. Spin-Orbit Coupling in Molecules; Clarendon Press: Oxford, 1981. (e) Ross, R. B.; Christiansen, R. A. Adv. Quantum Chem. 1988, 19, 139. (f) Lower, K. S.; El-Sayed, M. A. Chem. Rev. 1966, 66, 199. (g) Hess, B. A.; Marian, C. M.; Peyerimhoff, S. D. In Molecular Electronic Structure; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; part I. p 152-278. (h) Langhoff, S. R.; Kern, C. W. In Modern Theoretical Chemistry: Schaeffer, H. F., III, Ed.; Plenum Press: New York, 1977; Vol 4. (i) Marian, C. M. In Problem Solving in Computational Molecular Science: Molecules in Different Environments; Wilson, S., Dieckersen, G. H. F., Eds.; Kluwer: Dordrecht, 1997.
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48. For applications of the Breit-Pauli Hamiltonian, see: (a) Hippe, D.; Peyerimhoff, S. D. J. Chem. Phys. 1992, 96, 3503. (b) de Vivie, R.; Peyerimhoff, S. D. J. Chem. Phys. 1989, 90, 3660. (c) de Vivie, R.; Peyerimhoff, S. D. J. Chem. Phys. 1988, 89, 3028. (d) Klotz, R.; Peyerimhoff, S. D. Mol. Phys. 1986, 57, 573. (e) Matsushita, T.; Klotz, R.; Marian, C. M.; Peyerimhoff, S. D, Mol. Phys. 1987, 62, 1385. (f) Thümmel, H.; Klotz, R.; Peyerimhoff, S. D. Chem. Phys. 1989, 135, 229. (g) Hess, B. A.; Buenker, R. J.; Marian, C. M.; Peyerimhoff, S. D. Chem. Phys. Lett. 1982, 89, 459. (h) de Vivie, R.; Marian, C. M.; Peyerimhoff, S. D. Chem. Phys. 1987, 112, 349.
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