ALBERT

All Library Books, journals and Electronic Records Telegrafenberg

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
    facet.materialart.
    Unknown
    Infrared spectra of substituted polycylic aromatic hydrocarbons (1998)
    In:  Other Sources
    Details
    Publication Date: 2011-08-24
    Description: Calculations are carried out using density functional theory (DFT) to determine the harmonic frequencies and intensities of 1-methylanthracene, 9-methylanthracene, 9-cyanoanthracene, 2-aminoanthracene, acridine, and their positive ions. The theoretical data are compared with matrix-isolation spectra for these species also reported in this work. The theoretical and experimental frequencies and relative intensities for the neutral species are in generally good agreement, whereas the positive ion spectra are only in qualitative agreement. Relative to anthracene, we find that substitution of a methyl or CN for a hydrogen does not significantly affect the spectrum other than to add the characteristic methyl C-H and C triple bond N stretches near 2900 and 2200 cm-1, respectively. However, addition of NH2 dramatically affects the spectrum of the neutral. Not only are the NH2 modes themselves strong, but this electron-withdrawing group induces sufficient partial charge on the ring to give the neutral molecule spectra characteristics of the anthracene cation. The sum of the absolute intensities is about four times larger for 2-aminoanthracene than those for 9-cyanoanthracene. Substituting nitrogen in the ring at the nine position (acridine) does not greatly alter the spectrum compared with anthracene.
    Keywords: Exobiology
    Type: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory (ISSN 1089-5639); Volume 102; 9; 1632-46
    Format: text
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    NASA TECHNICAL REPORTS
  • 2
    facet.materialart.
    Unknown
    Carbon chain abundance in the diffuse interstellar medium (1999)
    In:  Other Sources
    Details
    Publication Date: 2011-08-24
    Description: Thanks to the mid-IR sensitivities of the ISO and IRTS orbiting spectrometers it is now possible to search the diffuse interstellar medium for heretofore inaccessible molecular emission. In view of the recent strong case for the presence of C(7-) (Kirkwood et al. 1998, Tulej et al. 1998),and the fact that carbon chains possess prominent infrared active modes in a very clean portion of the interstellar spectrum, we have analyzed the IRTS spectrum of the diffuse interstellar medium for the infrared signatures of these species. Theoretical and experimental infrared band frequencies and absolute intensities of many different carbon chain species are presented. These include cyanopolyynes, neutral and anionic linear carbon molecules, and neutral and ionized, even-numbered, hydrogenated carbon chains. We show that--as a family--these species have abundances in the diffuse ISM on the order of 10(-10) with respect to hydrogen, values consistent with their abundances in dense molecular clouds. Assuming an average length of 10 C atoms per C-chain implies that roughly a millionth of the cosmically available carbon is in the form of carbon chains and that carbon chains can account for a few percent of the visible to near-IR diffuse interstellar band (DIB) total equivalent width (not DIB number).
    Keywords: Life Sciences (General)
    Type: Astronomy and astrophysics (ISSN 0004-6361); Volume 352; 2; 659-64
    Format: text
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    NASA TECHNICAL REPORTS
  • 3
    facet.materialart.
    Unknown
    On the uniqueness of the constrained space orbital variation (CSOV) technique (1986)
    In:  Other Sources
    Details
    Publication Date: 2011-08-19
    Description: Several CSOV analyses are performed for the 1Sigma(+) state of NiCO, and it is shown that the importance of the CO sigma donation, Ni pi back donation, and interunit polarizations are virtually independent of the order of the CSOV steps, provided that the open-shell 3d sigma and 4s Ni orbitals are orthogonalized to the CO. This order of orthogonalization is consistent with the polarization of the Ni observed in the unconstrained SCF wavefunction. If instead the CO is orthogonalized to the open-shell Ni orbitals, the frozen orbital repulsion and entire CSOV analysis becomes unphysical. A comparison of the SCF and CAS SCF descriptions for the NiCO 1Sigma(+) state shows the importance of the s to d promotion and sd hybridization in reducing the repulsion and increasing the Ni to CO pi bonding. For LiF, CSOV analyses starting from both the neutral and ionic asymptotes show the bonding to be predominantly Li(+) - F(-). These examples show the uniqueness of the CSOV decomposition.
    Keywords: INORGANIC AND PHYSICAL CHEMISTRY
    Type: Chemical Physics (ISSN 0301-0104); 106; 391-398
    Format: text
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    NASA TECHNICAL REPORTS
  • 4
    facet.materialart.
    Unknown
    Theoretical dipole moments for the first-row transition metal hydrides (1986)
    In:  Other Sources
    Details
    Publication Date: 2011-08-19
    Description: Spectroscopic parameters (D sub e, r sub e, mu) are determined for the first-row transition metal hydrides using better than DZP basis sets at the modified coupled pair functional (MCPF) level. Extensive comparisons between MCPF and complete-active space self-consistent field (CASSCF)/MRCI calculations with natural orbital iterations, and studies with more extensive basis sets, show this level of treatment to supply an accurate and cost-effective treatment of these systems. For the transition metal hydrides, the bonding can arise from either the 3d(n)4s(2) or 3d(n + 1)4s(1) atomic asymptotes, or a mixture of both. Since the dipole moment arising from these two bonding mechanisms is very different, the dipole moment is found to be directly related to the 3d population. Thus, the magnitude of the dipole moments provides a sensitive test of the wave function, and gives insight into the nature of the bonding.
    Keywords: INORGANIC AND PHYSICAL CHEMISTRY
    Type: Journal of Chemical Physics (ISSN 0021-9606); 85; 2850-286
    Format: text
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    NASA TECHNICAL REPORTS
  • 5
    facet.materialart.
    Unknown
    Benchmark full configuration-interaction calculations on H2O, F, and (1986)
    In:  Other Sources
    Details
    Publication Date: 2011-08-19
    Description: Full configuration-interaction calculations are reported, and compared to other methods, for H2O at its equilibrium geometry and at two geometries with the H-O bonds stretched. Since the percentage of the self-consistent field (SCF) reference in the full configuration-interaction (FCI) wave function decreases greatly with the bond elongation, the accuracy of techniques based on a single reference do not compare well with the FCI results. However, the results from a complete active space SCF/multireference configuration-interaction (CASSCF/MRCI) treatment are in good agreement with the FCI. Correlation effects in F compared to Ne are far more similar than for Fcompared to Ne, despite F- and Ne being isoelectronic. Since the importance of higher than double excitations is more important for F- than F, a very high percentage of the correlation must be obtained to accurately compute the electron affinity. In a CASSCF/MRCI treatment the higher than quadruple excitations contribute 0.02 eV to the electron affinity (EA), even for modest basis sets.
    Keywords: INORGANIC AND PHYSICAL CHEMISTRY
    Type: Journal of Chemical Physics (ISSN 0021-9606); 85; 2779-278
    Format: text
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    NASA TECHNICAL REPORTS
  • 6
    facet.materialart.
    Unknown
    A comparison of the bonding in Cr(NO)4 and Ni(CO)4 (1986)
    In:  Other Sources
    Details
    Publication Date: 2011-08-19
    Description: The bonding in Cr(NO)4 is very ionic, with about 1.5 electrons donated from the Cr to the NO 2pi orbitals. There is also a NO sigma donation of about 0.5 electrons to the Cr, yielding a net charge of Cr of about 1. A large MCSCF expansion is needed to describe both the ionic and covalent contributions to the Cr 3d-NO 2pi bonding. This bonding is compared to that in the isoelectronic Ni(CO)4.
    Keywords: INORGANIC AND PHYSICAL CHEMISTRY
    Type: Journal of Chemical Physics (ISSN 0021-9606); 85; 2802-280
    Format: text
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    NASA TECHNICAL REPORTS
  • 7
    facet.materialart.
    Unknown
    Benchmark full configuration-interaction calculations on HF and NH2 (1986)
    In:  Other Sources
    Details
    Publication Date: 2011-08-19
    Description: Full configuration-interaction (FCI) calculations are performed at selected geometries for the 1-sigma(+) state of HF and the 2-B(1) and 2-A(1) states of NH2 using both DZ and DZP gaussian basis sets. Higher excitations become more important when the bonds are stretched and the self-consistent field (SCF) reference becomes a poorer zeroth-order description of the wave function. The complete active space SCF - multireference configuration-interaction (CASSCF-MRCI) procedure gives excellent agreement with the FCI potentials, especially when corrected with a multi-reference analog of the Davidson correction.
    Keywords: INORGANIC AND PHYSICAL CHEMISTRY
    Type: Journal of Chemical Physics (ISSN 0021-9606); 85; 1469-147
    Format: text
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    NASA TECHNICAL REPORTS
  • 8
    facet.materialart.
    Unknown
    Theoretical study of the 7Sigma(u)+ state of N2 (1986)
    In:  Other Sources
    Details
    Publication Date: 2011-08-19
    Description: Theoretical potentials for the 7Sigma(u)+ state are reported using both extended Slater and Gaussian basis sets. Electron correlation is included using the interacting correlated fragments (ICF), the singles plus doubles configuration-interaction (SDCI), and the coupled-pair functional (CPF) approaches. The best potential, corrected for basis set superposition errors, has a well depth of about 21/cm and an r(e) of 7.52 bohr. The inclusion of the nitrogen 2s correlation significantly increases the well depth. These results are in reasonably good agreement with the empirical potential of Ferrante and Stwalley (1983), and support the contention that spin-polarized atomic nitrogen should behave like a classical solid such as Ne. It is shown that the modified Buckingham potential used by Ferrante and Stwalley is consistent with the present ab initio potentials if smaller values are used for the dispersion coefficients of the nitrogen atom.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Journal of Chemical Physics (ISSN 0021-9606); 84; 6901-690
    Format: text
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    NASA TECHNICAL REPORTS
  • 9
    facet.materialart.
    Unknown
    Theoretical study of the dipole moments of selected alkaline-earth halides (1986)
    In:  Other Sources
    Details
    Publication Date: 2011-08-19
    Description: Ab initio calculations at the self-consistent-field (SCF), singles-plus-doubles configuration-interaction (SDCI), and coupled-pair functional (CPF) level, are reported for the dipole moments and dipole derivatives of the X2Sigma(+) ground states of BeF, BeCl, MgF, MgCl, CaF, CaCl, and SrF. For comparison, analogous calculations are performed for the X1Sigma(+) state of KCl. The CPF results are found to be in remarkably better agreement with experiment than are the SCF and SDCI results. Apparently higher excitations are required to properly describe the radial extent along the bond axis of the remaining valence electron on the alkaline-earth metal.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Journal of Chemical Physics (ISSN 0021-9606); 84; 5025-503
    Format: text
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    NASA TECHNICAL REPORTS
  • 10
    facet.materialart.
    Unknown
    The structure of small metal clusters (1986)
    In:  Other Sources
    Details
    Publication Date: 2011-08-19
    Description: One metal atom surrounded by its 12 nearest neighbors is considered for both D(3d) (face-centered cubic-like) and D(3h) (hexagonal close-packed-like) geometries. For Al and Be, the neutral cluster and the positive and negative ions are considered for idealized (all bonds equal) and distorted geometries. The D(3d) geometry is found to be the lowest for Be13, while the D(3h) geometry is lower for Al13. This is the reverse of what is expected based upon the bulk metal structures, Be(hcp) and Al(fcc). Al13 is found to have only small distortions, while Be13 shows large distortions for both the D(3d) and D(3h) geometries. The ions have geometries which are similar to those found for the neutral systems. Both all-electron and effective core potential calculations were carried out on the X13 clusters; the agreement is very good.
    Keywords: INORGANIC AND PHYSICAL CHEMISTRY
    Type: Journal of Chemical Physics (ISSN 0021-9606); 84; 2226-223
    Format: text
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    NASA TECHNICAL REPORTS
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...