Library

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
    Electronic Resource
    Electronic Resource
    Chemical applications of bond pair density analysis of molecular wavefunctions
    Amsterdam : Elsevier
    Chemical Physics Letters 16 (1972), S. 432-436 
    Details
    ISSN: 0009-2614
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0009-2614(72)80309-9
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Introduction de la matrice densité de paire dans l'étude théorique du pK des états excités (1972)
    Springer
    Theoretical chemistry accounts 26 (1972), S. 249-256 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Résumé On a mis en évidence, en appliquant la théorie des perturbations aux états excités, l'influence de la polarisabilité de paire dans la variation de l'énergie au premier ordre. L'introduction de ce nouveau terme permet de rendre compte de la différence de pK entre les premiers états excités, singulet et triplet, des molécules conjuguées.
    Abstract: Zusammenfassung Mit Hilfe einer Anwendung der Störungstheorie erster Ordnung wird der Einfluß der Paarpolarisierbarkeit auf die Energie gezeigt. Die Einführung dieses neuen Terms erlaubt eine Berücksichtigung der Differenz des pK-Wertes zwischen dem ersten angeregten Singulett- und Triplettzustand eines konjugierten Moleküls.
    Notes: Abstract We have shown, by applying the perturbation theory to the excited states, the influence of the pair polarizability on the first order variation of the energy. The introduction of this new term allows us to account for the pK difference between the first excited states, singlet and triplet, of the conjugated molecules.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00529310
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Theoretical study of the association of glycine molecules on ionic crystals NaCl, KI, LiF in aqueous solution (1992)
    Springer
    Theoretical chemistry accounts 82 (1992), S. 435-457 
    Details
    ISSN: 1432-2234
    Keywords: Glycine adsorption ; NaCl ; KI ; LiF
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The adsorption of glycine on different crystals (namely NaCl, KI, LiF) is studied in an isolated state and in water by methods of theoretical chemistry in view of determining the preferential adsorption sites, the modifications of adsorbing crystal properties, and the role played by the electronic structure of the adsorbed molecule, by the solvent and by the parametric concordance on various sites of the structure.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01129102
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    On the theory of solvent effects (1978)
    Springer
    Theoretical chemistry accounts 48 (1978), S. 75-86 
    Details
    ISSN: 1432-2234
    Keywords: Solvent effects ; Solvation theory
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A simple electrostatic analysis is given of the virtual charge (solvaton) model to represent the environment effect on the electronic wave function of a solute immersed in a polarizable surrounding. New features of this model are found. The classical aspects are discussed and secondly the quantal implications are considered. A correct Hartree-Fock-like operator is derived which represents an electron in a molecular orbital subjected to the average effect of the other electrons and to the reaction field produced by the virtual charges on the atomic centers. A general formalism based on the preceding model is presented in appendix. The final equations have a form similar to Newton's equation to represent a solvated electron. Unlike some other theories in this field, there is no cut-off involved in the evaluation of the molecular integrals.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00550242
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 5
    Electronic Resource
    Electronic Resource
    Pair density analysis of semiempirical wave functions: Study of water molecule including environmental effectsThis work was presented by one of us (H.G.) for partial fulfillment of a Troisième Cycle Doctoral Thesis at the University of Pierre et Marie Curie. (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1047-1068 
    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
    Description / Table of Contents: La méthode d'analyse de la densité de paire est appliquée à l'étude de fonctions d'onde CNDO/2 de la molécule d'eau dans différentes configurations. Une attention particulière a été accordée aux modifications introduites par la prise en considération des effects d'environnement. On discute la validité de l'approximation des paires séparées et on donne une analyse détaillée des fonctions de groupe.
    Abstract: Wellenfunktionen von CNDO/2-Typ für das Wassermolekül in verschiedenen Konfigurationen sind mittels der Paardichtemethode analysiert worden. Im besonderen wurden die Veränderungen beachtet, die mit den Umgebungseffekten zusammenhängen. Die Gültigkeit der Separierten-Paar-Näherung wird diskutiert, und eine detaillierte Analyse der Gruppenfunktionen wird gegeben.
    Notes: The pair-density-analysis method is applied to the study of CNDO/2 wave functions of the water molecule in various configurations. Particular attention is devoted to the modifications introduced by the consideration of environmental effects. The validity of the separated pair approximation is discussed and a detailed analysis of group functions is given.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560170603
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 6
    Electronic Resource
    Electronic Resource
    The loge theory as a starting point for variational calculations. I. General formalismPresented at the 7th Meeting of the International Academy of Molecular Science, July 1973. (1974)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 8 (1974), S. 499-522 
    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: It is shown that any expectation value of any observable associated with a molecule is the sum of loge contributions and of loge pair contributions. This result provides a rigorous theoretical basis for the study of additive properties of molecules.It is demonstrated that molecular wave functions (exact or approximate) can be expressed as a sum of functions corresponding to the various electronic events. Furthermore any of these event functions can be expressed in terms of correlated loge functions. This expression suggests many kinds of variational procedures of calculating wave functions (known methods and new ones).The case in which noncorrelated completely localized loge functions are used is discussed. If continuous functions are used the variational equation reduces to a sum of independent variational equations, each one corresponding to a particular electronic event. This is not so when discontinuous functions are used or when a delocalized function is added to replace the correlation interloge function.The noncorrelated completely localized loge model is analyzed in more detail. It is seen that local spin operators can be introduced and that each event density operator is the product of the loge density operators. Therefore that model is an independent loge model. The corresponding generalized self-consistent field equations are derived. This treatment helps us to understand how a localized state of a molecule can produce an ion containing a delocalized region, a phenomenon which is sometimes at the origin of some misunderstanding in photoelectron spectroscopy. Finally it is seen how virtual loge functions can be introduced to describe excited states.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560080403
    Library Location Call Number Volume/Issue/Year 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...