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
Filter
  • Articles  (411)
  • Computational Chemistry and Molecular Modeling  (411)
  • 1985-1989  (411)
  • 1986  (411)
Collection
  • Articles  (411)
Source
Keywords
Publisher
Years
  • 1985-1989  (411)
Year
Topic
  • 1
    Electronic Resource
    Electronic Resource
    Guanine and adenine-amino acids interactions: An ab initio study (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 23-29 
    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: Ab initio calculations using an STO-3G Gaussian basis set are performed in order to obtain the binding energy to the 06 and N7 of guanine of such amino acid models as the guanidinium ion for arginine, the ammonium ion for lysine, the methanol for serine, and the formamide for glutamic acid. The binding of formamide to adenine is also investigated. The charged ions exhibit a much higher binding energy to the bases, as expected, than the uncharged molecules. The order of binding strength is NH+4 〉 guanidinium+ 〉 formamide 〉 methanol, and for formamide, guanine 〉 adenine.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290104
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Masthead (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986) 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290101
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Comparison of theory and experiment for excited singlet states of the H2 molecule (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 185-189 
    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: This paper presents a survey of published and unpublished ab initio calculations of the vibrational structures of the ten lowest electronic singlet states of the hydrogen molecule up to the H(n = 1) + H(n = 2) dissociation limit. The data are based on adiabatic potential functions (clamped-nuclei electronic energies and nuclear-mass-dependent diagonal corrections). Nonadiabatic coupling has been treated ab initio within the five states. of 1Λg+ symmetry (X,EF, GK, HH̄) and 1Σ+g I.1Πg. The accuracies of the theoretical energies are determined by comparisons with experimental data for H2, HD, and D2. The level shifts and predissociation probabilities of the excited 1Σ+g states, generated by nonadiabatic coupling with the discrete and continuous vibrational structure of the ground state, and radiative properties have also been calculated.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290207
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    Use of coupled-cluster based linear response theory and multireference hermitian MBPT to IP calculations of HF (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 205-210 
    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: We report in this paper the results of outer and inner valence IP calculations for the HF molecule using two different many-body methods for the direct evaluation of energy differences. The first is the nonperturbative coupled-cluster based linear response theory (LRT) and the second is the hermitian open-shell many-body perturbation theory (MBPT). A Huzinaga-Dunning (9s5p→ 5s3p/3s) basis has been used. LRT uses an “ionization operator” S as in the equation of motion method (EOM) to generate the ionized states from a coupled-cluster type of ground state. S is chosen to consist of single ionization and ionization-cum-shake-up operators, thus treating the Koopmans as well as the shake-up states on equal footing. LRT would thus be capable of computing both the outer and the inner valence regions with equal facility. This is borne out by the results. For the open-shell MBPT, the model space is chosen to be spanned by the singly ionized determinants. The convergence of the results for the inner valence region is slow, and the results obtained from the [2, 1] Pade' approximants are presented. Unlike the LRT, the inner valence region is not reproduced with full complexity in MBPT, indicating that it is essential to modify the theory by way of expanding the model space to contain the shake-up determinants also.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290210
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 5
    Electronic Resource
    Electronic Resource
    On the irreducible tensor operators and the unitarily invariant decomposition of hermitian operators (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 273-283 
    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: In this paper, the unitarily invariant decomposition of Hermitian operators is performed by means of irreducible tensor operators to give the explicit expression of the coupling coefficients for [1m] X [r-n] → [2s, 1t] with respect to the group structure \documentclass{article}\pagestyle{empty}\begin{document}$$ {\rm SU}^Q (2) \times U(r) $$ \end{document} with the Gel'fand chain of subgroups \documentclass{article}\pagestyle{empty}\begin{document}$$ U(r) \supset U(r - 1) \supset \cdots \supset U(1) $$\end{document}.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290217
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 6
    Electronic Resource
    Electronic Resource
    Invalidity of the ubiquitous mass-velocity operator in quasirelativistic theories (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 311-314 
    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: The general problem of relativistic corrections to the kinetic energy in quasirelativistic theories, is discussed and related formulas are developed. It is shown that the well-known mass-velocity operator, Hmv = (-α2/8)p4, is incorrect and does not provide any proper relativistic corrections.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290304
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 7
    Electronic Resource
    Electronic Resource
    Counterpoise corrections to the components of bimolecular energy interactions: An examination of three methods of decomposition (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 373-378 
    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: Counterpoise corrections for the basis set superposition error to the components of the bimolecular interaction energy are defined for three methods of decomposition. The results for the case of the NH3 + BH3 interaction are presented and discussed.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290311
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 8
    Electronic Resource
    Electronic Resource
    Correlation hole and physical properties: A model calculation (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 407-424 
    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: The correlation hole of Coulson and Nielson and its extension to momentum space by Banyard and Reed is studied by using an exactly solvable model. For this model all relevant quantities pertaining to the correlation hole have been calculated exactly. We use this model to study the relationship between the fit to the correlation hole for an approximate wave function and the closeness of the approximate energies to the exact ones. We show that, although in general the better the fit the closer are the approximate physical quantities to the exact ones, there are exceptions where that is not the case. Also, we present a convenient method for the calculation of the two particle distribution in momentum space and generalize the concept of the correlation hole by defining it in the pseudophase space of position and momentum.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290315
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 9
    Electronic Resource
    Electronic Resource
    Open-Shell coupled-cluster method: Variational and nonvariational calculation of ionization potentials (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 425-433 
    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 hermitian, variational open-shell coupled-cluster method is described and applied to the calculation of H2O and N2 ionization potentials in the T ≈ T2 approximation. A nonvariational calculation is also carried out, with the inclusion of T1 and T3 in addition to T2. Both methods give fair agreement with experiment when only T2 is taken into account. T3, which is included at present in the nonvariational scheme only, has a considerable effect on the results and gives good agreement with experiment.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290316
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 10
    Electronic Resource
    Electronic Resource
    Bond orders and valences from ab initio wave functions (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 477-483 
    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: The definition and properties of the bond order and valence indices calculated from ab initio wave functions are summarized. Their physical interpretation relationships to the exchange effects in bonding and generalization to correlated wave functions are also discussed. Some examples with typical bond order and valence values are shown.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290320
    Location Call Number Expected 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...