Triplet H-C-SiHCl2: Combined matrix-IR and CCSD(T) identification, and the role of the open-shell singlet state

Organic Letters

Volumn 6, Issue 7, 2004, Pages 1163-1166

  Schreiner, Peter R ^a,b   Reisenauer, Hans Peter ^a   Allen, Wesley D ^b   Sattelmeyer, Kurt W ^b  

^a JUSTUS LIEBIG UNIVERSITY   (Germany)

^b UNIVERSITY OF GEORGIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

1,1 DICHLOROSILAETHYLENE; CARBENE; CARBON; CHLORIDE; ETHYLENE; HYDROGEN; SILICON; UNCLASSIFIED DRUG;

ABSORPTION; ARTICLE; ENERGY TRANSFER; EXPERIMENT; INFRARED RADIATION; MATHEMATICAL COMPUTING; PHOTOCHEMISTRY; STRUCTURE ANALYSIS; SUBSTITUTION REACTION;

EID: 2342479747     PISSN: 15237060     EISSN: None     Source Type: Journal    
DOI: 10.1021/ol049842j     Document Type: Article

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25. -1 disfavoring the singlet states.
26. -1 disfavoring the singlet states.
27. -1 disfavoring the singlet states.
28. -1 disfavoring the singlet states.
29. -1 disfavoring the singlet states.
30. Open-shell singlet CISD energy and gradient computations were performed with PSI 2.0.8 (Janssen, C. L.; Seidl, E. T.; Scuseria, G. E.; Hamilton, T. P.; Yamaguchi, Y.; Remington, R. B.; Xie, Y.; Vacek, G.; Sherrill, C. D.; Crawford, T. D.; Fermann, J. T.; Allen, W. D.; Brooks, B. R.; Fitzgerald, G. B.; Fox, D. J.; Gaw, J. F.; Handy, N. C.; Laidig, W. D.; Lee, T. J.; Pitzer, R. M.; Rice, J. E.; Saxe, P.; Scheiner, A. C.; Schaefer, H. F.; PSITECH, Inc.: Watkinsville, GA, 1995). For background theory, see: Roothaan, C. C. J. Rev. Mod. Phys. 1960, 32, 179-185. Handy, N. C.; Goddard, J. D.; Schaefer, H. F., III. J. Chem. Phys. 1979, 71, 426-435. Yamaguchi, Y.; Osamura, Y.; Goddard, J. D.; Schaefer, H. F., III. A New Dimension to Quantum Chemistry. Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory; Oxford Press: New York, 1994.
31. Open-shell singlet CISD energy and gradient computations were performed with PSI 2.0.8 (Janssen, C. L.; Seidl, E. T.; Scuseria, G. E.; Hamilton, T. P.; Yamaguchi, Y.; Remington, R. B.; Xie, Y.; Vacek, G.; Sherrill, C. D.; Crawford, T. D.; Fermann, J. T.; Allen, W. D.; Brooks, B. R.; Fitzgerald, G. B.; Fox, D. J.; Gaw, J. F.; Handy, N. C.; Laidig, W. D.; Lee, T. J.; Pitzer, R. M.; Rice, J. E.; Saxe, P.; Scheiner, A. C.; Schaefer, H. F.; PSITECH, Inc.: Watkinsville, GA, 1995). For background theory, see: Roothaan, C. C. J. Rev. Mod. Phys. 1960, 32, 179-185. Handy, N. C.; Goddard, J. D.; Schaefer, H. F., III. J. Chem. Phys. 1979, 71, 426-435. Yamaguchi, Y.; Osamura, Y.; Goddard, J. D.; Schaefer, H. F., III. A New Dimension to Quantum Chemistry. Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory; Oxford Press: New York, 1994.
32. Open-shell singlet CISD energy and gradient computations were performed with PSI 2.0.8 (Janssen, C. L.; Seidl, E. T.; Scuseria, G. E.; Hamilton, T. P.; Yamaguchi, Y.; Remington, R. B.; Xie, Y.; Vacek, G.; Sherrill, C. D.; Crawford, T. D.; Fermann, J. T.; Allen, W. D.; Brooks, B. R.; Fitzgerald, G. B.; Fox, D. J.; Gaw, J. F.; Handy, N. C.; Laidig, W. D.; Lee, T. J.; Pitzer, R. M.; Rice, J. E.; Saxe, P.; Scheiner, A. C.; Schaefer, H. F.; PSITECH, Inc.: Watkinsville, GA, 1995). For background theory, see: Roothaan, C. C. J. Rev. Mod. Phys. 1960, 32, 179-185. Handy, N. C.; Goddard, J. D.; Schaefer, H. F., III. J. Chem. Phys. 1979, 71, 426-435. Yamaguchi, Y.; Osamura, Y.; Goddard, J. D.; Schaefer, H. F., III. A New Dimension to Quantum Chemistry. Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory; Oxford Press: New York, 1994.
33. Open-shell singlet CISD energy and gradient computations were performed with PSI 2.0.8 (Janssen, C. L.; Seidl, E. T.; Scuseria, G. E.; Hamilton, T. P.; Yamaguchi, Y.; Remington, R. B.; Xie, Y.; Vacek, G.; Sherrill, C. D.; Crawford, T. D.; Fermann, J. T.; Allen, W. D.; Brooks, B. R.; Fitzgerald, G. B.; Fox, D. J.; Gaw, J. F.; Handy, N. C.; Laidig, W. D.; Lee, T. J.; Pitzer, R. M.; Rice, J. E.; Saxe, P.; Scheiner, A. C.; Schaefer, H. F.; PSITECH, Inc.: Watkinsville, GA, 1995). For background theory, see: Roothaan, C. C. J. Rev. Mod. Phys. 1960, 32, 179-185. Handy, N. C.; Goddard, J. D.; Schaefer, H. F., III. J. Chem. Phys. 1979, 71, 426-435. Yamaguchi, Y.; Osamura, Y.; Goddard, J. D.; Schaefer, H. F., III. A New Dimension to Quantum Chemistry. Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory; Oxford Press: New York, 1994.
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