Library

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
  • 1
    Electronic Resource
    Electronic Resource
    A reduced dimensionality quantum reactive scattering study of the insertion reaction O(1D)+H2→OH+H (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 142-149 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: This paper presents a two degree of freedom model for describing the quantum dynamics of the insertion reaction O(1 D) + H2 in which bend motions are treated with a sudden approximation. Comparison of product state vibrational distributions from a classical version of this model with three dimensional trajectory results indicates that the model is realistic. Quantum/classical comparisons for the model Hamiltonian indicate that recrossing is more important in the quantum dynamics, and as a result, the quantum reaction probability from ground state reagents is lower by as much as 40%. In addition, the quantum vibrational state distribution shows higher excitation than its classical counterpart. This difference in excitation is due to trajectories that produce vibrationally cold products, and it is found that these trajectories always cross the deepest part of the H2O well.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457502
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Characterization of ground and excited electronic state deprotonation energies of systems containing double bonds using natural bond orbital analysis (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 4675-4691 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Natural bond orbital analysis is applied to the ground and excited states of a set of neutral, cationic, and anionic doubly bonded species HnC=XHn (X=C, N, O) isoelectronic with ethylene. The character of the excitation is correlated with calculated charge shifts and geometry changes upon relaxation. For these planar molecules, depopulation of the π bond or population of the π* antibond causes an out-of-plane twist or pyramidalization upon relaxation correlated to the amount of charge shift. These nonplanar distortions generally lower the energy more than changes in bond lengths and angles. Population of a σXH* antibond by more than ∼0.4 e often leads to dissociation of that proton. The character and symmetry of the transition are used to match excited states in the protonated and deprotonated species so as to extract an excited state deprotonation energy. The vertical deprotonation energy of the π→π* state tends to be higher than that of the ground state due to greater electronic destabilization of the deprotonated species, while Rydberg excited states take less energy to deprotonate. Adiabatic deprotonation energies can be greater or less than that of the ground state depending on whether the protonated or deprotonated species is more stabilized by geometry relaxation. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472309
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Metastable H+3 formation and decay in the reaction of highly excited H+2 with H2 (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 5317-5324 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: This paper presents the detailed results of a quasiclassical trajectory surface hopping study of reaction of highly vibrationally excited H+2 with ground state H2 (and isotopic counterparts H+2 +D2, D+2 +H2, and D+2 +D2 ), with particular emphasis on the formation and decay of metastable H+3 products. A diatomics-in-molecules surface is used which has been successful in previous studies of H+2 (v) + H2 at low v. In the present study, we consider v=0–17, and find that metastable H+3 's are a major product for v≥13. Some of these metastables decay rapidly, showing exponential lifetime distributions with 2–7 ps lifetimes depending on v and on isotope. The remaining H+3 's have much longer lifetimes, and a number of methods are used to determine the origin of their stability. In no cases are any of these molecules found to be quasiperiodic, but a Fourier spectral analysis reveals some decoupling of H+ –H2 orbital motion from H2 rotational motion, and we find that many molecules have long lifetimes even though they have energies which are above any rigorous centrifugal barrier. The relation of these results to recent infrared absorption measurements on highly excited H+3 's is discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453649
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    The formation of highly excited H3+ in the reaction H2+(v) + H2 → H3+ + H (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 57-63 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A quasiclassical trajectory surface hopping method has been used to study H2+(v) + H2 → H3+ + H for v = 0, 3, 7, 10, 13, and 17 with an emphasis on determining the H3+ internal energy and angular momentum distributions for high v. For v = 13 and 17, significant cross sections are found for producing H3+ at energies above its dissociation energy. An average metastable H3+ lifetime of 11.5 ps for v = 13 and 4.7 ps for v = 17 is found, but there is also a much longer lived component to the lifetime distributions that is more important for v = 13 than for v = 17. Some of the longer lived metastables correspond to high angular momentum orbiting states of H3+, but other sources of metastability are also present.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310107
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...