Your email was sent successfully. Check your inbox.

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

Proceed reservation?

Export
  • 1
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: Double ionization of the 1,1-dimethyl allene molecule to triplet electronic states of the dication has been studied using theoretical and experimental methods. Although the calculated data indicate a high density of states, suitable groupings of calculated double-ionization energies to those states agree well with values measured by double-charge-transfer spectroscopy. This indicates that the theoretical predictions provide an accurate indication of the composition of the triplet-state manifold for the 1,1-dimethyl allene dication between 25.2 eV and 39.6 eV.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Signatur Availability
    BibTip Others were also interested in ...
  • 2
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: Double-charge-transfer spectroscopy is routinely used to measure double-ionization energies of molecules to singlet and triplet electronic states of dications, but is experimentally difficult to apply because the yield of negative ions generated in the double-electron-capture reactions is low. The use of a data-acquisition system and repetitive scanning of a spectrum can increase signal-to-noise ratios, but the number of scans that can be acquired is limited by drifting in the spectrum position, which results in spectral-peak broadening. This limitation has been overcome in the present investigation by the application of a computer enhancement program that effectively superimposes successive spectra which are subject to slight drift. Spectra obtained for H+ projectile ions reacting with hexafluorobenzene (C6F6) molecules are presented; use of the program with such spectra reveals features in the computer-enhanced spectrum which are not clearly evident in the individual spectra.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Signatur Availability
    BibTip Others were also interested in ...
  • 3
    ISSN: 1076-5174
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Vertical double-ionization energies of ethylamine, propylamine and butylamine molecules to triplet electronic states of their dications were measured by double-charge-transfer spectroscopy. The energies to the lowest states of the dications were calculated using an ab initio method with four basis sets. The calculated values predicted fairly well the reduction in the lowest energy observed when the length of the substituted alkyl group increased. Double-ionization energies to the lowest and higher lying triplet states of the dications were calculated by application of a semi-empirical form of the multiple scattering Xα method. Even though several spectral peaks may only be identified with transitions to groups of closely lying states, the calculated data gave an insight into the electronic transitions which take place to give the double-charge-transfer spectra.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Signatur Availability
    BibTip Others were also interested in ...
  • 4
    ISSN: 0098-1273
    Keywords: Physics ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The results of extended Huckel calculations are reported for an isolated (SN)x chain in which some of the S2N2 units of the extended one-dimensional chain are replaced by (SCH2)2 units. It is found that, inter alia, the metallic behavior of the unsubstituted parent is retained but that the conductivity is lowered to an extent governed by the nature and degree of substitution.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Signatur Availability
    BibTip Others were also interested in ...
  • 5
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Ab initio calculations employing a standard double-zeta basis set augmented with various polarization functions have been used to investigate the lowest energy region of the ground-state potential energy surface of the formamide molecule. Hartree-Fock calculations with only d polarization functions on the nonhydrogen atoms located two stable minima, that with geometry distorted from planarity having slightly lower energy; only one stable minimum with planar structure is found when p polarization functions on the hydrogens are included. In contrast optimizations, which account approximately for the correlation energy using second-order Møller-Plesset perturbation theory consistently favor a single slightly nonplanar minimum energy geometry.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Signatur Availability
    BibTip Others were also interested in ...
  • 6
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Double-ionization energies, for transitions from the ground state of the neutral propyne molecule to both singlet and triplet states of its dication, are investigated theoretically with the ab initio second-order algebraic diagrammatic construction [ADC(2)] propagator method. The results are compared with a previous study which reported both experimental data obtained from double-charge-transfer (DCT) spectroscopy and their analysis with semiempirical theory. The ADC(2) predictions match almost all the experimental peaks well. In the lower-energy range, for transitions to dication states up to 7 eV above the ground state, ADC(2) predictions indicate that significant energy separations of those dication terms dominated by a common electronic configuration are responsible for previous difficulties in the assignment of peaks in that region. At higher energies, both configuration interaction and satellite ionizations are significant.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 64: 175-182, 1997
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    Signatur Availability
    BibTip Others were also interested in ...
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...