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  • 1
    Electronic Resource
    Electronic Resource
    Rotational, fine, and hyperfine structure in the high-resolution electronic spectrum of ArOH and ArOD (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 7086-7098 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A number of vibrational bands of the A˜ 2Σ+↔X˜ 2Π electronic spectrum of both ArOH and ArOD have been investigated by laser induced fluorescence with a high-resolution, pulsed laser system yielding linewidths (approximately-less-than)250 MHz in the UV. This spectrum not only displays completely resolved rotational structure, but also fine and hyperfine structure. The hyperfine constants and precise interatomic distances derived from the rotational constants provide a very interesting picture of the electronic and geometric structure of the complex. The bonding is incipiently chemical in the A˜ state with clear evidence for at least some electronic reorganization between Ar and the open-shell OH radical in the complex. Conversely, the X˜ state appears to be bound almost solely by physical van der Waals interactions characteristic of systems containing only closed-shell species.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461437
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  • 2
    Electronic Resource
    Electronic Resource
    Electronic spectroscopy of the ArOH and ArOD complexes (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 909-916 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Laser induced fluorescence spectra of the ArOH bands associated with electronic excitation of the OH A–X(v'=0−v‘=0) transition were reported previously. An extensive search in the vicinity of the OH/OD A (2 Σ+ )−X(2 Π) system (v'=0−v‘=0 and v'=1−v‘=0) led to the observation of 36 vibronic bands which were identified as belonging to ArOH or ArOD complexes. All of the bands were found to originate from the 2 Π(3/2), v‘=0 ground electronic state of the OH/OD radical. Two distinguishable vibronic structures were identified. A lower energy vibrational progression was assigned to the van der Waals stretch. This band system was designated as the "A'' bands. A higher energy set of bands exhibited a different vibrational structure which did not fit a simple vibrational mode progression. These bands were labeled as the "U'' system. Spectra showing partially resolved rotational structure were recorded for all of the observed ArOH/ArOD bands. The A and U systems were also distinguished by differences in their rotational structure and effects of H/D substitution on the vibrational and rotational parameters. Preliminary rotational analysis gave ground state constants (B‘0 ) of 0.100 cm−1 for ArOH and 0.098 cm−1 for ArOD. (Be constants for the excited state of the A system were determined to be 0.178 cm−1 for ArOH and 0.168 cm−1 for ArOD. These rotational constants show that the Ar–OH/Ar–OD van der Waals bond has been considerably shortened upon electronic excitation. This suggests that partial charge transfer might contribute to the stability of ArOH and ArOD complexes in the excited electronic state. Observed spectra and results of rovibronic analysis are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458125
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  • 3
    Electronic Resource
    Electronic Resource
    P-type doubling in the infrared spectrum of NO–HF (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 2992-3004 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The HF stretching band of the NO–HF open-shell complex has been recorded using a molecular-beam optothermal spectrometer. The spectrum exhibits P-type doubling indicative of an unpaired electron spin coupled to the rotational angular momentum of a bent complex with substantially quenched electron orbital angular momentum. From B¯‘=0.111 320(17) cm−1, and an off-axis angle for the NO of 30°, the zero-point center-of-mass separation is estimated to be 3.4396(3) A(ring). The HF frequency shift of 84 cm−1 indicates that the complex is hydrogen bonded, and the spectral intensities imply that the HF axis is aligned closely to the center-of-mass axis and the NO is off axis by 30±15°. The Renner–Teller-like orbital quenching parameter is somewhat larger than the spin–orbit constant in the free NO molecule and increases substantially upon vibrational excitation. The transitions in this band exhibit vibrational predissociation broadening of 200±40 MHz (FWHM), similar to that observed for a number of closed-shell hydrogen-bonded HF complexes.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458886
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  • 4
    Electronic Resource
    Electronic Resource
    Infrared diode laser spectroscopy of the ν3 fundamental of the CD3 radical (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 7021-7026 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The infrared absorption spectrum of the ν3 fundamental band of the CD3 radical has been detected by diode laser absorption spectroscopy. The CD3 radical was produced by excimer laser photolysis of CD3I at 248 nm or (CD3)2CO at 193 nm. Molecular parameters of the v3=1 vibrational state were determined from a least-squares fit to 62 rotation–vibration transitions. In this fit, molecular parameters describing the ground state were constrained to those obtained from previous spectroscopic studies of the ν2 parallel IR band [J. M. Frye, T. J. Sears, and D. Leitner, J. Chem. Phys. 88, 5300 (1988)]. The molecular parameters determined in the present work are the band origin ν0=2381.088 60(84), B'=4.758 737(40), C'=2.373 297(34), (ζC)3=0.476 278(72), q3=0.003 76(59), D'N =0.000 187 9(5), DNK =−0.000 341 0(12), D'K =0.000 143 7(8), ηN =−0.000 005 5(36), η'K =0.000 060(35), and qN =0.000 063(17), all in cm−1 with one standard deviation in parentheses. The derived molecular parameters were compared with those for the CH3 radical v3=1 level determined previously [T. Amano, P. Bernath, C. Yamada, Y. Endo, and E. Hirota, J. Chem. Phys. 77, 5284 (1982)]. The molecular parameters of the v3=1 state of the CD3 and CH3 radicals follow the expected isotopic relationships. We have also found that the determined molecular parameters reasonably satisfy the approximate planarity relationships [J. K. G. Watson, J. Mol. Spectrsoc. 65, 123 (1977)] and the sign of the l-type doubling constant is consistent with a planar equilibrium structure.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458242
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  • 5
    Electronic Resource
    Electronic Resource
    Observation of ArOH and ArOD by laser induced fluorescence (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 7030-7031 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455329
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  • 6
    Electronic Resource
    Electronic Resource
    Determining repulsive potentials of InAr from oscillatory bound→continuum emission (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 140-149 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Oscillatory bound→continuum emission from vibrational levels v'=0–6 of the B(2Σ+) state of InAr onto the repulsive walls of the X1(2Π1/2), X2(2Π3/2), and A(2Σ+) electronic states, has been measured. In the B(2Σ+)→X1(2Π1/2) spectrum, the intensity extrema have been associated with particular extrema and nodes of the radial wave functions of the emitting levels, and the resulting phase vs energy information directly inverted to yield a pointwise potential for the X1(2Π1/2) state. Analysis of the observed peak heights then showed that on the range 2.9–3.8 A(ring) the associated transition moment function is constant. The overlapping of the B(2Σ+)→X2(2Π3/2) and B(2Σ+)→A(2Σ+) spectra prevents application of the above inversion procedure, but reliable estimates of these two final-state potentials were obtained by matching quantum mechanical simulated spectra with experiment. The simulations also showed that the transition moment functions associated with all three transitions are of approximately equal strength.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464663
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  • 7
    Electronic Resource
    Electronic Resource
    Transient diode laser absorption spectroscopy of the ν2 fundamental of trans-HOCO and DOCO (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 3996-4007 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report the observation and assignment of the ν2 fundamental vibration in the HOCO and DOCO radicals. The radical was made by the photolysis of acetic acid or acetic acid-d at 193 nm in a flow system. The observed spectra indicate that the excited vibrational level is perturbed in both HOCO and DOCO. In HOCO, the rotational levels in ν2=1 have an irregular dependence on the Ka quantum number, probably caused by anharmonic interactions with combinations of lower frequency in plane vibrations. An a-type Coriolis interaction involving perturbation by a level containing one quantum of the out-of-plane torsional vibration cannot be rigorously excluded however. In DOCO, there are also N-dependent perturbations in the excited state. Only parallel transitions were assigned in the ν2 fundamental of both isotopomers. The K=0 band origin for HOCO is at 1852.567 cm−1 which compares with 1843.7 cm−1 reported previously for the radical trapped in a low-temperature argon matrix. This absorption spectrum will be useful in future studies of chemical reactions involving the radical.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462939
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  • 8
    Electronic Resource
    Electronic Resource
    Spectroscopy of the indium argon van der Waals complex: A high resolution study of the B 2Σ1/2←X2 2Π3/2 system (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 4300-4311 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The InAr van der Waals complex has been characterized by high resolution laser induced fluorescence excitation spectroscopy. Six vibronic bands of the B 2Σ1/2←X2 2Π3/2 transition have been observed and five of these (v',0), where v'=1–5, have been rotationally analyzed. Rydberg–Klein–Rees potential curves were constructed for the B 2Σ1/2 state using the rotational and vibrational constants determined from these spectra. Equilibrium bond lengths were determined for the B and X2 states and a dissociation energy was determined for the B state. The stronger bonding present in the B state is rationalized in terms of penetration of the argon atom into the diffuse 6s orbital of indium. Evidence is presented that the B state potential energy curve has a barrier at long range, due to Pauli repulsion, of ∼60 cm−1. An analysis of the hyperfine structure involving the 115In nucleus was made. It is concluded that the X2 state conforms to Hund's coupling case aβ, whereas the B state conforms to case bβs. The extent of 6s–6p hybridization in the upper state was measured from hyperfine splittings and was used in conjunction with a simple electrostatic model to estimate the polarizability of the indium atom in the 6s 2S1/2 state. A value of 68(4) A(ring)3 was obtained (1σ error).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466083
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  • 9
    Electronic Resource
    Electronic Resource
    Comment on "Theory of rotational energy levels of open-shell complexes containing the O2 molecule" [J. Chem. Phys. 107, 7651 (1997)] (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 348-348 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An effective Hamiltonian was reported several years ago [Fawzy, J. Mol. Spectrosc. 160, 84 (1993)] on the effects of electron-spin on rotational energy levels of an open-shell complex containing a diatomic radical (in a 2S+1Λ electronic state, where Λ=0 for a Σ state, Λ=1 for a Π state, etc.; S≥1/2) and a closed-shell partner. Recently, a paper was published [Qian, Low, Seccombe, and Howard, J. Chem. Phys. 107, 7651 (1997)] on rotational energy levels of an open-shell complex consisting of the O2 radical (in the 3Σg− state) and a closed-shell molecule. Even though the effective Hamiltonian of a complex containing oxygen can be easily obtained by simply setting L=Λ=0, S=1 in the 1993 model, the authors of the recent paper completely ignored these earlier results. Here, we present a comparison between the results of our least-squares fits of the reported infrared spectrum of the O2–N2O complex and those published by Qian et al. [Qian, Seccombe, and Howard, J. Chem. Phys. 107, 7658 (1997)]. The comparison shows the equivalence of the 1993 model and the recent model. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476569
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  • 10
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    Rotational, fine, and hyperfine structure in the high‐resolution electronic spectrum of ArOH and ArOD (1991)
    American Institute of Physics
    Details
    Publication Date: 1991-11-15
    Print ISSN: 0021-9606
    Electronic ISSN: 1089-7690
    Topics: Chemistry and Pharmacology , Physics
    Published by American Institute of Physics
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