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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Journal of thermal analysis and calorimetry 26 (1983), S. 39-47 
    ISSN: 1572-8943
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Eine verallgemeinerte Spektralauflösungsmethode für thermokinetische Bestimmungen wurde dargelegt und getestet. Die Identifizierung von thermischen Kurven beliebiger Art und Anzahl kann mit nur einer Berechnung erfolgen.
    Abstract: Резюме Представлен и провер ен обобщенный метод спектрального разре шения для термоаналитических определений. В единст венном расчете может быть ис пользован какойлибо тип термических крив ых и их число опознани я.
    Notes: Abstract A generalized spectral resolution method for thermokinetic determination is presented and tested. Any kind and number of identification thermal curves can be used in a single calculation.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Journal of thermal analysis and calorimetry 22 (1981), S. 199-204 
    ISSN: 1572-8943
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Eine neue numerische Methode zur Bestimmung von Thermokinetika wird vorgeschlagen. Sie beruht auf der spektralen Auflösung einer thermischen Kurve in die Grundfolge von Einheiten rechteckiger Pulskurven, welche durch eine Löwdins Transformation orthogonalisiert worden sind. Ein numerisches Beispiel zeigt, dass diese Methode bei experimentellen Kurven mit Erfolg eingesetzt werden kann.
    Abstract: Резюме Предложен новый числ енный метод определе ния термокинетических п араметров Метод основан на спек тральном разделении термической кривой н а основные группы кривых с прямоугольн ым биением и прямоуго льность которых была осущест влена с помощью Лëвдин-преоб разования. Численные примеры показали, что метод мо жет быть успешно применен к эк спериментальным кри вым.
    Notes: Abstract A new numerical method for the determination of thermokinetics is proposed. This is based on the spectral resolution of a thermal curve into the basic set of unit rectangular pulse curves orthogonalized by Löwdin's transformation. A numerical example shows that the present method can be successfully applied to experimental curves.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Springer
    Journal of thermal analysis and calorimetry 26 (1983), S. 217-223 
    ISSN: 1572-8943
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Der Algorithmus der Spektrenauflösungsmethode zur Bestimmung der Thermokinetik wird verbessert. Mit Hilfe des modifizierten Computerprogramms wird eine experimentelle thermische Kurve analysiert.
    Abstract: РЕжУМЕ пРЕДстАВлЕН УлУЧшЕН НыИ АлгОРИтМ Дль МЕтО ДА спЕкРАльНОгО РАжРЕш ЕНИь пРИ ОпРЕДЕлЕНИИ тЕРМОкИ НЕтИЧЕскИх пАРАМЕтР ОВ. с пОМОЩьУ ИжМЕНЕННОИ ВыЧИслИт ЕльНОИ пРОгРАММы И ЁкспЕРИМЕНтАльНОИ тЕРМИЧЕскОИ кРИВОИ п РОВЕДЕН АНАлИж ЁтОгО МЕтОДА.
    Notes: Abstract An improvement of the algorithm of the spectral resolution method for the determination of thermokinetics is presented. With the aid of the modified computer program and an experimental thermal curve, an analysis of the method has been performed.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 245-254 
    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 nondiagrammatic formulation of the analytical first derivative of the coupled-cluster (CC) energy with respect to nuclear position is presented and some features of an efficient computational method to calculate this derivative are described. Since neither the orbitals nor the configuration expansion coefficients are variationally determined, in the most general case derivatives of both are necessary in computing the gradient. This requires the initial solution of the coupled perturbed Hartree-Forck (CPHF) equations and seems to mandate the solution of a linear matrix equation ZT(1) = X for first-order corrections to the CC coefficients. However, if only the analytic gradient is desired a simpler non-perturbation-dependent set of equations can be solved instead. This and the first-order character of the linear matrix equation makes the application of an analytic gradient technique to the CC method feasible.
    Type of Medium: Electronic Resource
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