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pro vyhledávání: '"W.J. van der Hart"'
Autor:
W.J. van der Hart
Publikováno v:
International Journal of Mass Spectrometry. 214:269-275
Ab initio (density functional) calculations on the loss of acetylene from the naphthalene radical cation produce possible reaction schemes similar to those for the corresponding dissociation of the benzene radical cation. The calculations did not suc
Autor:
W.J. van der Hart
Publikováno v:
International Journal of Mass Spectrometry. 208:119-125
Ab initio calculations on the potential energy surface for isomerization and dissociation of C 4 H 6 give a reasonably consistent picture. In the competition between isomerization of different C 4 H 6 radical cation structures to the 1,3-butadiene st
Autor:
W.J. van der Hart
Publikováno v:
International Journal of Mass Spectrometry. 198:33-44
Ab initio calculations at the multireference configuration interaction/restricted open-shell Hartree-Fock/double zeta plus polarization level are performed on hydrogen shifts in the pyrrole radical cation, on dissociation to the CH 2 CNH fragment ion
Publikováno v:
International Journal of Mass Spectrometry, 197, 211-217. Elsevier
It is shown by the use of Fourier transform ion cyclotron resonance mass spectrometry that indene radical cations excited by laser light of 514.5 nm are more reactive toward reference bases than ground state indene radical cations. Such excitation ef
Publikováno v:
International Journal of Mass Spectrometry, 182/183, 7-12. Elsevier
It is shown by use of Fourier transform ion cyclotron resonance (FTICR) mass spectrometry that photoexcitation of protonated naphthalene by visible laser light of 488 nm can effect a proton transfer from this ion to acetonitrile. The reaction of the
Autor:
W.J. van der Hart
Publikováno v:
International Journal of Mass Spectrometry. 176:23-38
Ab initio calculations of possible fragmentation pathways for the formation of C 4 H 4 fragment ions from the benzene radical cation show that the dissociation of lowest energy leads to the methylene cyclopropene radical cation. The calculated barrie
Autor:
W.J. van der Hart
Publikováno v:
International Journal of Mass Spectrometry and Ion Processes. 171:269-272
Ab initio calculations at the MRCI/ROHF//6-31G∗∗ level indicate that the highest barrier in the fragmentation of the benzene radical cation to the cylopropenyl cation and the CH2CCH radical is slightly lower than the total energy of the separated
Autor:
W.J. van der Hart
Publikováno v:
Journal of the American Society for Mass Spectrometry. 8:594-598
Ab initio calculations at the MRCI//ROHF/6-31G** level suggest that stable C6H6 radical cations formed from dimethylene cyclobutene and 1,2,4,5-hexatetraene either retain the structure of the parent neutral molecule or isomerize to the benzene struct
Autor:
W.J. van der Hart, G. Koster
Publikováno v:
International Journal of Mass Spectrometry and Ion Processes. 163:169-175
Ab initio calculations at the MRCI//ROHF/6-31G∗∗ level on the possible isomerization pathways of C4H4 radical cations give a clear explanation of experimental results obtained from neutralization-reionization mass spectrometry and from photodisso
Autor:
W.J. van der Hart, G. Koster
Publikováno v:
International Journal of Mass Spectrometry and Ion Processes. 163:81-87
Photodissociation experiments in dependence of wavelength and light intensity on C4H4 fragment radical cations, produced by ionization of 1,5-hexadiyne, show that the phodissociation in the visible region is determined by a competition between one- a