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  • 1990-1994  (39)
  • 1975-1979  (20)
  • 1970-1974  (11)
  • 1
    Electronic Resource
    Electronic Resource
    Bowlane: towards planar tetracoordinate carbon (1992)
    s.l. : American Chemical Society
    The @journal of organic chemistry 57 (1992), S. 4847-4850 
    Details
    ISSN: 1520-6904
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/jo00044a018
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Isoelectronic analogs of phosphorus nitride: remarkably stable multiply charged cations (1990)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 94 (1990), S. 638-644 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100365a026
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  • 3
    Electronic Resource
    Electronic Resource
    John A. Pople: early ab initio days (1990)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 94 (1990), S. 5439-5444 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100377a004
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  • 4
    Electronic Resource
    Electronic Resource
    Potential energy surfaces describing ion complexes containing molecular hydrogen (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 1191-1210 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: High-level ab initio molecular orbital calculations have been carried out to describe the potential energy surfaces for a series of systems corresponding formally to dimer ions of molecular hydrogen with an inert-gas atom or a first- or second-row hydride [X⋅⋅⋅H2](overdot) +, where X=He, Ne, Ar, Kr, HF, HCl, H2O, H2S, NH3, and PH3. Of the [XH2](overdot) + ion complexes, [Ne⋅⋅⋅H2](overdot) +, [Ar⋅⋅⋅H2](overdot) +, [Kr⋅⋅⋅H2](overdot) +, and [HFH⋅⋅⋅H](overdot) + lie in wells of significant depth and should be experimentally observable. The energetics of ion–molecule reactions associated with the [XH2](overdot) + systems have been examined in detail. The reactions include proton- and hydrogen-transfer reactions and hydrogen-exchange reactions. Pathways and transition structures for scrambling of hydrogen atoms within the [XH2](overdot) + complexes, some of which are relevant to the exchange reactions, have also been determined.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463246
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  • 5
    Electronic Resource
    Electronic Resource
    Characterization of the bifurcated structure of the water dimer (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 1825-1828 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The bifurcated structure of the water dimer has been the subject of considerable uncertainty with respect to its vibrational characterization. We have considered this question at the self-consistent-field (SCF) level of theory using finite basis sets that allow a close approach to the Hartree–Fock limit. As one approaches the Hartree–Fock limit, the bifurcated structure is predicted to be a true transition state, with one imaginary vibrational frequency, ω12(B2)∼200i cm−1.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461030
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  • 6
    Electronic Resource
    Electronic Resource
    Transition structures for the interchange of hydrogen atoms within the water dimer (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 1240-1247 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: High levels of ab initio molecular orbital theory were used to examine rearrangement processes in the water dimer corresponding to the interchange of various hydrogen atoms. Our most reliable calculations involve MP4/6-311+G(2df,2p) energy evaluations at MP2/6-311+G(d,p) optimized structures. The lowest energy rearrangement pathway corresponds to the interchange of hydrogen atoms of the acceptor molecule within the Cs water dimer structure (1). This proceeds via a transition structure of C1 symmetry (2) and requires an energy of 0.59 kcal mol−1. The interchange of donor and acceptor molecules can be achieved via a transition structure with Ci symmetry (4) and requires an energy of 0.87 kcal mol−1. Finally, the interchange of hydrogen atoms of the donor molecule, via a C2v transition structure (9), requires 1.88 kcal mol−1. The rearrangements via 2 and 4 lead to complete scrambling of hydrogen atoms within the individual H2O moieties at a cost of 0.87 kcal mol−1; the transition structure 9 is not necessary for this process. The implications of these results with regard to the interpretation of spectroscopic data on the water dimer will be of interest.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458133
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  • 7
    Electronic Resource
    Electronic Resource
    Classical trajectory study of the decomposition of HCOH⋅+ on a symmetry-invariant potential-energy surface (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 1093-1104 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The unimolecular decomposition of HCOH⋅+ (and its deuterated analogs) to HCO+ and H⋅ has been studied using classical trajectories on a symmetry-invariant reaction path potential. The potential is based on an intrinsic reaction path of an ab initio Hartree–Fock surface. A group-theoretical procedure is applied to ensure that both hydrogens of HCOH⋅+ are treated equivalently. Classical trajectories on this surface show a nonequivalent distribution of products, the bias of which is mass dependent, despite rapid energy redistribution. The reaction mechanism and the role of energy redistribution are described, and a new interpretation of experimental data is proposed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462195
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  • 8
    Electronic Resource
    Electronic Resource
    Theoretical study of the organosulfur systems CSHn (n=0–4) and CSHn+ (n=0–5): Dissociation energies, ionization energies, and enthalpies of formationa) (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 6766-6773 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The Gaussian-2 (G2) theoretical procedure, based on ab initio molecular orbital theory, is used to calculate the energies of the CSHn (n=0–4) hydrides and CSHn+ (n=0–5) cations. The G2 adiabatic ionization energies of CH3SH, CH2SH, CH3S, CH2S, HCS, and CS as well as the proton affinity of CH3SH are all in satisfactory agreement with experimental values. G2 enthalpies of formation of the neutrals and cations have also been calculated and are used to help assess the reliability of the experimental values, which in some cases cover a rather wide range. The calculated enthalpy of formation of CH3S at 0 K is 31.6 kcal/mol. This supports the value of 31.44 kcal/mol reported in a recent kinetics study over values of 34.2–35.5 kcal/mol obtained in recent photofragmentation studies. Theoretical S–H and C–H bond dissociation energies for CH3SH are 86.0 and 95.0 kcal/mol, respectively. G2 theory predicts the CH2SH+ cation to lie 33.1 kcal/mol lower in energy than the CH3S+ cation, in good agreement with the value of 33.5±2 kcal/mol obtained in a recent photoionization study, but differing significantly from results of previous experimental work that gave a much larger energy difference. The G2 enthalpies of formation at 0 K of CH2S, CH2S+, HCS, and HCS+ are calculated to be 28.7, 245.0, 70.8, and 241.7 kcal/mol, respectively.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463654
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  • 9
    Electronic Resource
    Electronic Resource
    Erratum: Classical trajectory study of the decomposition of HCOH⋅+ on a symmetry-invariant potential-energy surface [J. Chem. Phys. 96, 1093 (1992)] (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 1612-1613 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464006
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  • 10
    Electronic Resource
    Electronic Resource
    Extension of Gaussian-1 (G1) theory to bromine-containing molecules (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 511-516 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Bromine bases suitable for computing G1 energies of bromine-containing molecules have been derived. Our recommended procedure for calculating such energies adopts the G1 steps previously introduced by Pople and co-workers with the following modifications: (i) second-order Møller–Plesset (MP2) geometry optimizations use the polarized, split-valence SV4P basis set for bromine along with 6-31G(d) for first- and second-row atoms; (ii) fourth-order Møller–Plesset (MP4) and QCISD(T) energies are calculated with our new bromine bases along with supplemented 6-311G and McLean–Chandler (MC) 6-311G bases for first- and second-row atoms; and (iii) bromine atomic spin–orbit corrections are explicitly taken into account. G1 energies have been calculated for a selection of simple processes involving bromine-containing molecules. The results obtained are within 0.1 eV of experiment except for the ionization energy of Br2, where the inclusion of molecular spin–orbit corrections is necessary to achieve 0.1 eV accuracy.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460367
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