(π*,σ*), (σ*,π*) and Rydberg triplet excited states of hydrogen peroxide and other molecules bearing two adjacent heteroatoms.
作者： J. Grant Hill , Götz Bucher
DOI: 10.1021/JP500766D
关键词:
摘要: The properties of the lowest triplet excited states a series small molecules containing two or more adjacent heteroatoms have been investigated. High-level coupled cluster and MRCI+Q calculations were employed to probe hydrogen peroxide, hydrazine, hydroxylamine, fluoroamines, oxygen difluoride, hypofluorous acid, chlorine, fluorine, disulfane. All investigated except hydroxylamine are predicted bound that either (π*,σ*) (σ*,π*) as in H2O2, HOF, OF2, H2S2, Cl2, NH2F, NHF2, NF3, Rydberg (hydrazine, also H2O2 H2S2). heteroatom–heteroatom bond dissociation enthalpies range from very values for peroxide BDEs around 8–9 kcal mol–1 should allow an experimental observation state, such disulfane monofluoroamine. For all minima NF3 F2, CCSD(T)...
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Susana Gómez-Carrasco, Alfredo Aguado, Miguel Paniagua, Octavio Roncero, Transition state spectroscopy of open shell systems: Angle-resolved photodetachment spectra for the adiabatic singlet states of OHF Journal of Photochemistry and Photobiology A-chemistry. ,vol. 190, pp. 145- 160 ,(2007) , 10.1016/J.JPHOTOCHEM.2007.01.027
Greg T. Drozd, Ann Melnichuk, Neil M. Donahue, The HOOH UV spectrum: Importance of the transition dipole moment and torsional motion from semiclassical calculations on an ab initio potential energy surface Journal of Chemical Physics. ,vol. 132, pp. 084304- ,(2010) , 10.1063/1.3317438
Kirk A. Peterson, David E. Woon, Thom H. Dunning, Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H2→H2+H reaction Journal of Chemical Physics. ,vol. 100, pp. 7410- 7415 ,(1994) , 10.1063/1.466884
Robert J. Le Roy, Analysis of the long-range internuclear potentials of B(3Π0u+)-state Br2 and Cl2 Journal of Molecular Spectroscopy. ,vol. 39, pp. 175- 179 ,(1971) , 10.1016/0022-2852(71)90291-8
A. J. Johnsen, A. B. Alekseyev, G. G. Balint-Kurti, M. Brouard, Alex Brown, R. J. Buenker, E. K. Campbell, D. B. Kokh, A complete quantum mechanical study of chlorine photodissociation. Journal of Chemical Physics. ,vol. 136, pp. 164310- 164310 ,(2012) , 10.1063/1.4704829
Chenlai (Ryan) Zhou, Karina Sendt, Brian S. Haynes, Theoretical study of reactions in the multiple well H2/S2 system. Journal of Physical Chemistry A. ,vol. 113, pp. 8299- 8306 ,(2009) , 10.1021/JP903185K
Jonathan C. Rienstra-Kiracofe, Wesley D. Allen, Henry F. Schaefer, The C2H5 + O2 Reaction Mechanism: High-Level ab Initio Characterizations Journal of Physical Chemistry A. ,vol. 104, pp. 9823- 9840 ,(2000) , 10.1021/JP001041K
Michael NR Ashfold, Graeme A King, Daniel Murdock, Michael GD Nix, Thomas AA Oliver, Alan G Sage, None, πσ* excited states in molecular photochemistry Physical Chemistry Chemical Physics. ,vol. 12, pp. 1218- 1238 ,(2010) , 10.1039/B921706A
R. A. Kendall, thom H. Dunning, Jr., Robert J. Harrison, Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions Journal of Chemical Physics. ,vol. 96, pp. 6796- 6806 ,(1992) , 10.1063/1.462569
B. Bhattacharjee, Ranjan Das, Involvement of triplet state in the photodissociation of hydrogen peroxide: experimental evidence from time-resolved EPR study Molecular Physics. ,vol. 105, pp. 1053- 1057 ,(2007) , 10.1080/00268970701275381