Výsledky vyhledávání - "M. Wolfsberg"

12C/13C kinetic isotope effects in the reactions of CH4with OH and Cl

Autor: F. S. Rowland, M. Wolfsberg, M. P. McGrath, Ralph J. Cicerone, Mohan L. Gupta

Publikováno v: Gupta, ML; McGrath, MP; Cicerone, RJ; Rowland, FS; & Wolfsberg, M. (1997). 12C/13C kinetic isotope effects in the reactions of CH4with OH and Cl. Geophysical Research Letters, 24(22), 2761-2764. doi: 10.1029/97GL02858. UC Irvine: Retrieved from: http://www.escholarship.org/uc/item/5td0d83s

In qualitative agreement with previous MP2 level calculations of the 12C/13C kinetic isotope effects (KIEs) for H-abstraction of CH4 by OH and Cl, higher level calculations yield KIEs at 300 K that differ from the corresponding experimental values, b

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::beca305959f99d5ffba55c9be09f0089
http://www.escholarship.org/uc/item/5td0d83s

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The Accurate Evaluation of an Equilibrium Isotope Effect involving Diatomic Molecules

Autor: M. Wolfsberg, C.-L. Chen

Publikováno v: Isotopenpraxis Isotopes in Environmental and Health Studies. 23:205-209

The equilibrium constant for the gas phase isotopic exchange reaction D2 + 2 HCl ⇋ H2 + 2 DCl is evaluated by means of isotopic partition function ratios. A number of methods of calculation are explored. The preferred method here is the variational

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::343e6f2112457cd5287173495c7ba778
https://doi.org/10.1080/10256018708623792

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Validity of some approximation procedures used in the theoretical calculation of isotope effects

Autor: M. Wolfsberg, M. J. Stern

Publikováno v: Pure and Applied Chemistry. 8:225-242

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::433e29668f8f531e89bb7f7a7a1ade4e
https://doi.org/10.1351/pac196408030225

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Note on the Calculation of Zero-Point Energies and Isotopic Zero-Point Energy Differences by a Taylor's Series Expansion

Autor: J. Bigeleisen, Ralph E. Weston, M. Wolfsberg

Publikováno v: Zeitschrift für Naturforschung A. 18:210-215

The series expansion for the zero-point energy of a system of harmonic oscillators derived by BIGELEISEN and GOLDSTEIN has been examined in detail. The convergence properties have been tested as a function of the reduced frequency, and the error prod

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::bf088615caa2a99e232e26cfb2ecac65
https://doi.org/10.1515/zna-1963-0218

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Statistical Theory of Mass Spectra: Difficulties in Interpretation of Spectra of the Lower Alkanes

Autor: L. Friedman, F. A. Long, M. Wolfsberg

Publikováno v: The Journal of Chemical Physics. 30:1605-1608

Mass spectra of a group of normal alkanes, C4 through C8, have been studied as a function of ionizing voltage. Appearance potentials have also been measured for most of the ions. At all voltages the yields of the ion fragments produced by loss of hyd

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a6c2bff17a08a034b771b0eff6ff94d4
https://doi.org/10.1063/1.1730246

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Gaussian molecular orbital calculations of the barrier to internal rotation in the ethyl cation

Autor: L. J. Massa, M. Wolfsberg, S. Ehrenson

Publikováno v: International Journal of Quantum Chemistry. 4:625-630

Extended Gaussian orbital basis set calculations have been carried out on an assumed staggered and eclipsed classical geometrical configuration of C2H. The best total energies obtained for these geometries were −78.170692 a.u. and −78.170674 a.u.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::3ba9b566e8ef8c233895845fd8d065fb
https://doi.org/10.1002/qua.560040609

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Variation of Appearance Potentials of Alkane Fragment Ions with the Repeller Voltage of the Mass Spectrometer Ion Source

Autor: M. Wolfsberg, F. A. Long, L. Friedman

Publikováno v: The Journal of Chemical Physics. 31:755-758

The differences in the mass spectrometric appearance potentials for parent molecule ions and the ion fragments which are formed from the parent by hydrogen abstraction have been measured for propane, n‐butane, and n‐pentane as a function of the r

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::da4aaeb4cbdd195cdfd14da78dc80519
https://doi.org/10.1063/1.1730458

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Study of the Mass Spectra of the Lower Aliphatic Alcohols

Autor: F. A. Long, M. Wolfsberg, L. Friedman

Publikováno v: The Journal of Chemical Physics. 27:613-622

Mass spectra and appearance potentials have been determined for methanol, ethanol, and propanol. These data are used in semiempirical application of the statistical theory of mass spectra. The theory facilitates assignment of plausible mechanisms for

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::86566fb429f82fbd5f9b43afcdfeafb7
https://doi.org/10.1063/1.1743799

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