ALBERT

All Library Books, journals and Electronic Records Telegrafenberg

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
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 4763-4773 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Propargylene was identified in a matrix as a product of photolysis of cyclopropenylidene and diazopropyne. The molecule is a triplet. The optimum geometry predicted by ab initio calculations corresponds to a structure HC≡C–C¨H. The transition structure in the interconversion HC≡C–C¨H(arrow-right-and-left)HC(overdot)=C=C(overdot)H(arrow-right-and-left)HC¨–C≡CH is very low in energy and close to the energy of the vibrational ground state. Owing to this nonrigidity, computed infrared (IR) frequencies based on a harmonic treatment do not match the experimental spectrum. When this nonrigidity is taken into account by using a nonharmonic approximation calculated UMP2/6-31G** IR spectra are in good agreement with the observed spectra of HCCCH and DCCCD.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 703-710 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The behavior of various contributions to the f↔f transition amplitude defined up to the third order in perturbation theory is analyzed. Main attention is paid to the third-order contributions which are due to electron correlation inside the rare earth ion and arise from the static and dynamic models. The discussion is based on the numerical results of exact ab initio calculations performed for Pr+3, Nd+3, Eu+3, Gd+3, Tb+3, and Tm+3 ions.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 1390-1395 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The third-order electron-correlation theory of two-photon absorption in rare earth ions in crystals has been extended by the effective operators arising from doubly excited configurations. The approach defined in terms of one-particle effective operators has been applied to the Pr+3, Nd+3, Eu+3, Gd+3, Tb+3, and Tm+3 ions. The relative importance of third-order contributions and their properties across the lanthanide series are presented. The discussion is based on the numerical results of exact ab initio calculations performed within the perturbed-function approach.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 4
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 411-415 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: It is shown that intermediate arrays resulting from the quasilinearization of coupled-cluster theory with double excitations, and having the form of pseudointegrals 〈ab||ij〉n, retain symmetry properties of the ordinary two-electron integrals 〈ab||ij〉. The 〈ab||ij〉n elements vanishing on symmetry grounds may be eliminated a priori, as well as contributions to nonvanishing 〈ab||ij〉n pseudointegrals from vanishing 〈ab||ij〉n−1 or 〈ab||ij〉 terms. A program using molecular symmetry in this way has been coded and its speed compared with that of gaussian 82.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 5
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 3773-3780 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Absolute I* quantum yields have been measured as a function of wavelength for room temperature photodissociation of the ICN A˜ state continuum. The yields are obtained by the technique of time-resolved diode laser gain-vs-absorption spectroscopy. Quantum yields are evaluated at seven wavelengths from 248 to 284 nm. The yield at 266 nm is 66.0±2% and it falls off to 53.4±2% and 44.0±4% at 284 and 248 nm, respectively. The latter values are significantly higher than those obtained by previous workers using infrared fluorescence. Estimates of I* quantum yields obtained from analysis of CN photofragment rotational distributions, as discussed by other workers, are in good agreement with the I* yields reported here. The results are considered in conjunction with recent theoretical and experimental work on the CN rotational distributions and with previous I* quantum yield results.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 6
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 3950-3958 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The pulsed photothermal generation and probe-beam deflection technique was applied to monitor nonradiative relaxation and transport processes in CS2 and in NO2–N2O4 vapors following nitrogen laser excitation at 337.1 nm. A theoretical model is developed to describe the signal shape, and to derive the thermal diffusivity and energy relaxation time. The experiments were performed over a vapor pressure range of typically 1–100 Torr with a time resolution of 1 μs. In CS2 vapor of pressure above 10 Torr at room temperature, a slow heat release component is observed attributed to the photochemical formation of (CS)n particulates ("laser-snow''). In NO2–N2O4 vapor, the experimental data provide the thermal diffusivity values in the pressure range of 1–100 Torr; these measurements support a "frozen equilibrium'' model and indicate that any contribution due to the diffusional transport of chemical enthalpy for this system is small in this pressure range at room temperature. These experiments demonstrate that the photothermal probe-beam deflection technique can provide useful information on heat-release rates, for example, due to particulate formation, as well as measurement of thermal diffusivity, for example, in hostile and dissociative gas systems.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 7
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 3509-3512 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The values of intensity parameters for the Pr+3 ion in LaAlO3, NdAlO3, and LaCl3 hosts evaluated with complete ab initio calculations based on the third-order f↔f transition theory are reported. In this theory, the intensity parameters, in addition to the standard second-order contributions, contain the static and dynamic third-order contributions which arise from electron correlation within the central ion. In the numerical procedure performed, all the one-particle effective operators which originate from singly excited intermediate configurations were included and the radial factors were evaluated within the perturbed-function approach. For the first time the discussion of the influence of electron correlation upon the values of intensity parameters is presented, and a comparison with experiment is made.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 8
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 1140-1146 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Vibrational Raman, infrared absorption, and infrared circular dichroism (VCD) spectra were measured for methylthiirane. Ab inito vibrational frequencies were calculated with a 6-31G basis, and vibrational assignments were suggested by comparing the experimental and theoretical data. These assignments were used for the interpretation of the experimental VCD spectrum of (R)-methylthiirane.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 9
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 83 (1985), S. 1075-1084 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In a cylindrical cavity the longitudinal mode (002), the radial mode (100), and the combination mode (102) were excited with a chopped 3.39 μm He–Ne laser by vibrational excitation of CH4. The recording of acoustic resonances was completely controlled by a microcomputer. This included repeated registration of the resonator temperature, stabilization and measurement of the modulation frequency, and integration of the acoustic signal detected with an electret microphone. The interaction of different standing waves in the cavity was taken into account. From the corrected line profiles, accurate values of the eigenfrequencies and half-widths were determined as functions of pressure between 1–760 Torr. A quantitative theoretical description of these experimental results is given, which takes into account all important loss processes in the resonator. This analysis yields a value of ( pτ)=1.74±0.07 μs bar for the vibrational relaxation time and ( pτ)=1.18±0.24 ns bar for the rotational relaxation time of CH4 at T=292 K.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 10
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 83 (1985), S. 5348-5349 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...