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  • 1
    facet.materialart.
    Unbekannt
    Publikationsdatum: 2020-12-11
    Beschreibung: Im Mai 2009 wurde Wolfram|Alpha gestartet, ein Service, der seinen Namen von seinem Entwickler, dem britischen Mathematiker Stephen Wolfram, ableitet. Dem Benutzer soll nicht nur eine Liste von Webseiten als Ergebnis auf Anfragen geliefert werden, sondern Antworten auf konkrete Fragen geben. In diesem Report soll gezeigt werden, warum sichWolframjAlpha von Suchmaschinen abgrenzt und was die Berechnung von Antworten auf natürlichsprachliche Fragen möglich machen kann.
    Beschreibung: Wolfram|Alpha was started in May 2009 and it's a service whose name derives from the british mathematician Stephen wolfram. As a result for a request the user is not just supported with a list of websites but with answers for concrete questions. In this report it will be shown why Wolfram|Alpha seperates from search engines and moreover what makes the computation of answers for natural language queries possible.
    Schlagwort(e): ddc:004
    Sprache: Deutsch
    Materialart: reportzib , doc-type:preprint
    Format: application/pdf
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  • 2
    facet.materialart.
    Unbekannt
    Publikationsdatum: 2016-06-30
    Beschreibung: Executing applications in the Grid often requires access to multiple geographically distributed resources. In a Grid environment, these resources belong to different administrative domains, each employing its own scheduling policy. That is, at which time an activity (e.g., compute job, data transfer) is started, is decided by the resource's local management system. In such an environment, the coordinated execution of distributed applications requires guarantees on the quality of service (QoS) of the needed resources. Reserving resources in advance is an accepted means to obtain QoS guarantees from a single provider. The challenge, however, is to coordinate advance reservations of multiple resources. This work presents a system architecture and mechanisms to coordinate multiple advance reservations -- called co-reservations -- for delivering QoS guarantees to complex applications. We formally define the co-reservation problem as an optimization problem. The presented model supports three dimensions of freedom: the start time, the duration and the service level of a reservation. Requests and resources are described in a simple language. After matching the static properties and requirements of either side in a mapping, the reservation mechanism probes information about the future status of the resources. The versatile design of the probing step allows the efficient processing of requests, but also lets the resources express their preferences among the myriads of reservation candidates. Next, the best mapping is found through an implementation of the formal co-reservation model. Then, the mapping has to be secured, i.e., resources need to be allocated to a co-reservation candidate with all-or-nothing semantics. We study several goal-driven sequential and concurrent allocation mechanisms and define schemes for handling allocation failures. Finally, we introduce the concept of virtual resources for seamlessly embedding co-reservations into Grid resource management.
    Beschreibung: Die Ausführung von Anwendungen erfordert oft mehrere, geographisch verteilte Ressourcen. In Grid-Umgebungen gehören diese Ressourcen zu verschiedenen administrativen Organisationen, wobei jede ihre eigene Schedulingregeln verwendet. Das bedeutet, zu welcher Zeit eine Aktivität gestartet wird (z.B. ein Rechenjob), wird vom lokalen Ressourcenmanagementsystem entschieden. Die koordinierte Ausführung von verteilten Anwendungen erfordert Dienstgütegarantien für die benötigten Ressourcen. Das Reservieren von Ressourcen im Voraus ist ein Mittel, um Dienstgütegarantien von einem einzelnen Ressourcenanbieter zu erhalten. Die Herausforderung in dieser Arbeit ist, Vorausreservierungen von mehreren Ressourcen zu koordinieren. Es wird ein System für die Koordinierung mehrerer Vorausreservierungen -- Co-Reservierungen genannt -- für die Bereitstellung von Dienstgütegarantien vorgestellt. Wir definieren das Co-Reservierungsproblem als Optimierungsproblem. Das vorgestellte Modell unterstützt drei Freiheitsgrade: die Startzeit, die Dauer und die Dienstgüte einer Reservierung. Anfragen und Ressourcen werden in einer einfachen Sprache beschrieben. Nachdem statische Eigenschaften und Anforderungen beider Seiten überprüft wurden, ermittelt der Reservierungsmechanismus Informationen über den zukünftigen Zustand der Ressourcen. Dieser Schritt ist so allgemein gehalten, daß er sowohl ein effizientes Bearbeiten der Anfragen erlaubt als auch den Ressourcen ermöglicht ihre Präferenzen auszudrücken. Im Anschluss wird die optimale Zuweisung von Anfragen zu Ressourcen ermittelt. Im letzten Schritt muss diese Zuweisung umgesetzt werden, d.h., entweder alle oder keine Ressource wird allokiert. Es werden mehrere sequentielle und parallele Allokationsverfahren vorgestellt sowie deren Auswirkung auf verschiedene Metriken untersucht. Die Einbettung von Co-Reservierungen in das Grid-Ressourcenmanagement wird anhand des Konzeptes der virtuellen Ressource dargestellt.
    Schlagwort(e): ddc:004
    Sprache: Englisch
    Materialart: doctoralthesis , doc-type:doctoralThesis
    Format: application/pdf
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  • 3
    Publikationsdatum: 2016-06-30
    Beschreibung: Aktuelle Entwicklungen zeigen, dass Peer-to-Peer (P2P) Anwendungen wie Skype oder Bittorrent im Internet immer mehr an Bedeutung gewinnen. In den letzten Jahren hat es einen explosionsartigen Anstieg an Nutzern und Daten in solchen Netzen gegeben. Dabei stellt der eigentliche Dateitransfer zwischen zwei Rechnern kein großes Problem mehr dar und auch der Speicherbedarf für die große Menge an Daten kann durch die Weiterentwicklung der Hardware gut gedeckt werden. Das eigentliche Problem liegt vielmehr darin, den Rechner zu finden, der die gewünschten Daten hat. Client-Server Architekturen, wie zum Beispiel Napster, haben sich als ungünstig herausgestellt. Wenige Server, die eine große Anzahl an Clients bedienen müssen, sind einerseits sehr anfällig gegenüber Angriffen und Ausfällen (Single Point of Failure)und kommen auch nicht mit der ständig wachsenden Anzahl an Nutzern zurecht. Verteilte Hashtabellen (DHT) bieten hier einen guten Lösungsansatz, der mit einer großen Anzahl an Nutzern skaliert und ausfallsicher ist. Andere dezentrale Lösungen, wie zum Beispiel das P2P Netzwerk Gnutella haben zwar das Problem des Single Point of Failure gelöst, jedoch haben sie starke Nachteile bei der Suche nach Keys. Bei einer Suche wird ein Broadcast verwendet (jeder schickt die Anfrage an jeden weiter) und damit ein enormer Netzwerkverkehr erzeugt. In "Why Gnutella Can't Scale. No, Really" wird erklärt, dass eine Suchanfrage bei Standardeinstellungen in der Clientsoftware einen Netzwerkverkehr von 17MB erzeugt. Deswegen wird zusätzlich eine Lösung benötigt, die Keys und Values geordnet verteilt, damit sie gezielt gesucht werden können. Aus diesem Grund beschäftigt sich die folgende Arbeit mit einer völlig dezentralen Architektur, die außerdem eine sinnvolle Platzierung der Keys vornimmt. Die dezentrale Architektur hat den Vorteil, dass die Endgeräte den Hauptteil des Dienstes selbst erbringen und damit jeder zusätzliche Teilnehmer seine eigenen Ressourcen beisteuert. Diese Arbeit präsentiert Chord#, eine dezentrale, skalierbare und selbstorganisierende verteilte Hashtabelle. Chord# wurde ausgewählt, da in dieser Arbeit auch Wert auf Bereichsabfragen gelegt wurde. Diese sind zum Beispiel bei dem Chord Algorithmus nicht möglich, da dieser eine Hashfunktion für die Keys verwendet und somit die Daten zwar gleichmäßig aber unsortiert auf die Teilnehmer verteilt. Es wird in dieser Arbeit gezeigt, dass mit Hilfe von Chord# auch ohne die Hashfunktion gute Ergebnisse erzielt werden. Außerdem können durch den Verzicht auf die Hashfunktion Bereichsabfragen ermöglicht werden. Dafür wird der Chord# Algorithmus in Java implementiert (ca. 1500 Zeilen Code) und in dem Forschungsnetz PlanetLab ausführlich auf Laufzeiten, Instandhaltungskosten und Skalierung getestet.
    Beschreibung: Recent developments show that peer-to-peer (p2p) applications, such as Skype or Bittorrent have become increasingly important in the internet. Over the last years there has been a rapid growth of both users and data in such networks. However, the actual file transfer between two peers is not really an issue anymore. The same holds true for data storage, since the new hardware grants users enough space to store their data. The real problem is finding the peers that possess the desired data. Client-server architectures like Napster have proven to be ineffective addressing that problem. One or few servers being responsible for many peers are vulnerable to attacks or failures (single point of failure). Additionally, they are unable to cope with the rapidly growing number of peers. Distributed hashtables (DHT) are a good approach to solve these problems, since they scale nicely with large numbers of peers and provide a high tolerance for errors. Other decentralized solutions like the p2p network Gnutella solved the problem of Single Point of Failure but show considerable disadvantages when searching for keys. The peers in Gnutella use a broadcast (sending the message to all peers they know)resulting in massive traffic. According to "Why Gnutella Can't Scale. No, Really.", each search using standard client settings yields 17MB traffc. This calls for a different solution, distributing keys and values to peers quickly and efficiently so they can be found fast. For that reason this thesis focuses on a fully distributed architecture using organized key placement. One major advantage of distributed architecture is the fact, that the peers do most of the work themselves. This way, new peers joining the network add resources to it. This thesis presents Chord#, a scalable, self-organizing and completely decentralized DHT. It has been chosen due to its capability to allow range queries. The regular Chord algorithm does not support range queries, because of the hashfunction it uses to evenly distribute the keys among the peers. This results in similar or logical coherent keys most likely not being close together in the network. This thesis shows Chord# achieving same results as Chord - regarding performance costs - without the hashfunction. In dropping the hashfunction this algorithm allows the use of range queries. The Chord# algorithm is implemented in Java (about 1500 lines of code) and thoroughly tested in the research network PlanetLab. The results are evaluated regarding performance, maintenance and scalability.
    Schlagwort(e): ddc:004
    Sprache: Deutsch
    Materialart: masterthesis , doc-type:masterThesis
    Format: application/pdf
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  • 4
    facet.materialart.
    Unbekannt
    Publikationsdatum: 2017-11-02
    Beschreibung: One of the biggest impacts on the performance of a Distributed Hash Table (DHT), once established, is its ability to balance load among its nodes. DHTs supporting range queries for example suffer from a potentially huge skew in the distribution of their items since techniques such as consistent hashing can not be applied. Thus explicit load balancing schemes need to be deployed. Several such schemes have been developed and are part of recent research, most of them using only information locally available in order to scale to arbitrary systems. Gossiping techniques however allow the retrieval of fairly good estimates of global information with low overhead. Such information can then be added to existing load balancing algorithms that can use the additional knowledge to improve their performance. Within this thesis several schemes are developed that use global information like the average load and the standard deviation of the load among the nodes to primarily reduce the number of items an algorithm moves to achieve a certain balance. Two novel load balancing algorithms have then been equipped with implementations of those schemes and have been simulated on several scenarios. Most of these variants show better balance results and move far less items than the algorithms they are based on. The best of the developed algorithms achieves a 15-30% better balance and moves only about 50-70% of the number of items its underlying algorithm moves. This variation is also very robust to erroneous estimates and scales linearly with the system size and system load. Further experiments with self-tuning algorithms that set an algorithm’s parameter according to the system’s state show that even more improvements can be gained if additionally applied. Such a variant based on the algorithm described by Karger and Ruhl shows the same balance improvements of 15-30% as the variant above but reduces the number of item movements further to 40-65%.
    Schlagwort(e): ddc:004
    Sprache: Englisch
    Materialart: masterthesis , doc-type:masterThesis
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  • 5
    Publikationsdatum: 2020-12-15
    Beschreibung: Entwurf und Entwicklung eines eingebetteten Hauptspeicher-Datenbanksystems mit Snapshot-Reads.
    Beschreibung: Design and implementation of an embedded main memory database with snapshot reads.
    Schlagwort(e): ddc:004
    Sprache: Deutsch
    Materialart: masterthesis , doc-type:masterThesis
    Format: application/pdf
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  • 6
    Publikationsdatum: 2016-06-30
    Beschreibung: Das Ziel dieser Arbeit ist die Schaffung einer Zugriffs-Komponente für das Grid-Datenmanagement-System ZIB-DMS, das dessen transparente Einbindung in den Verzeichnisbaum eines Linux-Systems erlaubt. Dazu wird unter Verwendung des FUSE-Rahmenwerkes ein Userspace-Dateisystem mit Anbindung an das ZIB-DMS konzipiert und implementiert. Im Fokus stehen dabei die Abbildung der erweiterten Verwaltungsmechanismen des Systems auf die limitierte Schnittstelle hierarchischer Dateisysteme und die dazu notwendigen Änderungen am ZIB-DMS.
    Beschreibung: The goal of this work is to create an access component for the Grid data management system ZIB-DMS, that allows a transparent integration into the directory tree of a Linux system. For this purpose the FUSE framework is used to design and implement a userspace file system with connections to the ZIB-DMS. The focus is on the mapping of the extended management mechanisms of the system to the limited interface of hierarchical file systems and the therefore necessary changes to ZIB-DMS.
    Schlagwort(e): ddc:004
    Sprache: Deutsch
    Materialart: masterthesis , doc-type:masterThesis
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  • 7
    Publikationsdatum: 2021-01-22
    Beschreibung: We present a framework for transactional data access on data stored in a DHT. It allows to atomically read and write items and to run distributed transactions consisting of a sequence of read and write operations on the items. Items are symmetrically replicated in order to achieve durability of data stored in the SON. To provide availability of items despite the unavailability of some replicas, operations on items are quorum-based. They make progress as long as a majority of replicas can be accessed. Our framework processes transactions optimistically with an atomic commit protocol that is based on Paxos atomic commit. We present algorithms for the whole framework with an event based notation. Additionally we discuss the problem of lookup inconsistencies and its implications on the one-copy serializability property of the transaction processing in our framework.
    Schlagwort(e): ddc:004
    Sprache: Englisch
    Materialart: reportzib , doc-type:preprint
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  • 8
    Publikationsdatum: 2020-12-11
    Beschreibung: When planning teams for projects with specific goals, employees of a company have to group together so well, that all necessary knowledge for conquering the project’s challenges are met within the member’s skills. A tool that facilitates semantic web technologies can support the team recruiter, who is responsible for chosing the members of the team, in terms of finding the most efficient combinations of the company’s employees based on their expertises.
    Schlagwort(e): ddc:004
    Sprache: Englisch
    Materialart: reportzib , doc-type:preprint
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  • 9
    Publikationsdatum: 2021-01-22
    Beschreibung: Key/value stores which are built on structured overlay networks often lack support for atomic transactions and strong data consistency among replicas. This is unfortunate, because consistency guarantees and transactions would allow a wide range of additional application domains to benefit from the inherent scalability and fault-tolerance of DHTs. The Scalaris key/value store supports strong data consistency and atomic transactions. It uses an enhanced Paxos Commit protocol with only four communication steps rather than six. This improvement was possible by exploiting information from the replica distribution in the DHT. Scalaris enables implementation of more reliable and scalable infrastructure for collaborative Web services that require strong consistency and atomic changes across multiple items.
    Schlagwort(e): ddc:004
    Sprache: Englisch
    Materialart: reportzib , doc-type:preprint
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  • 10
    Publikationsdatum: 2022-07-19
    Beschreibung: Basierend auf einem vorhandenen Ansatz zur Einführung von anisotropen Tetraedern im Randbereich eines reinen Tetraedergitters wird ein Gittergenerator für hybride Gitter implementiert. Das hybride Gitter besteht in Randnähe primär aus anisotropen Prismen und im Inneren der Geometrie aus isotropen Tetraedern. Eine erhöhte Auflösung im Randbereich soll zu besseren Ergebnissen von numerischen Strömungssimulationen führen, für welche eine problemangepasste Diskretisierung des zu untersuchenden Gebietes benötigt wird. In dem zuvor genannten Ansatz wird eine Reihe von Übergangselementen vorgeschlagen, die an scharfen Kanten der Oberfläche platziert werden sollen. Im Rahmen dieser Diplomarbeit wird die Idee der Übergangselemente aufgegriffen und bei hybriden Gittern eingesetzt, um auch komplexe Eingabegeometrien vergittern zu können. Der ursprüngliche Gittergenerierungprozess wird überarbeitet und erweitert. Eine neue Menge an Übergangselementen wird eingeführt, es werden gekrümmte Extrusionsvektoren verwendet und es wird die Auswertung der medialen Oberfläche vorgenommen, um Überschneidungen im hybriden Gitter zu vermeiden. Der Gittergenerator wird als Modul in das Visualisierungs- und Analyseprogramm Amira implementiert und die erstellten hybriden Gitter werden auf ihre Elementqualität und die Güte der Strömungssimulationsergebnisse hin überprüft.
    Beschreibung: Based on an existing approach for the introduction of anisotropic tetrahedra near the surface boundary of a tetrahedral grid a grid generator for hybrid grids is implemented. The hybrid grid consists near the surface boundary primarily of anisotropic prisms and inside the geometry of isotropic tetrahedra. An increased resolution near the boundary should lead to better results of numerical flow simulations, which needs a problem specific discretization of the analyzed domain. In the aforementioned approach a set of transition elements is suggested, which should be placed at sharp surface corners. As a part of this diploma thesis the concept of using transition elements is applied for creating hybrid grids even for very complex input geometries. The initial grid generation process is revised and enhanced. A new set of transition elements is introduced, curved extrusion vectors are used and the medial surface is evaluated to avoid intersections in the hybrid grid. The grid generator is implemented as a module for the visualization and analysis tool Amira and the element quality of the generated hybrid grids and the quality of flow simulations performed on the grids are tested.
    Schlagwort(e): ddc:004
    Sprache: Deutsch
    Materialart: masterthesis , doc-type:masterThesis
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  • 11
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Molecular connectivities of submolecules [H. Joela, Theor. Chim. Acta 39, 241 (1975)] corresponding to Kekulé structures of nine nonalternate hydrocarbons and four nonbenzenoid hydrocarbons containing four-membered rings are correlated with their Kekulé indices. In the latter class of compounds it was observed that the corresponding submolecules contain cut vertices and bridges in contrast to submolecules of benzenoid hydrocarbons which are devoid of such bridges. It was observed, furthermore, that the branching index goes up with the number of bridges in the submolecule. The results present an application to the abstract relation [D. Cvetković, I. Gutman, and N. Trinajstić, J. Chem. Phys. 61, 2700 (1974)] between resonance and MO theories.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
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  • 12
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: It is well known that the CNDO and INDO methods fail in the field of theoretical conformational analysis of conjugated compounds. The NDDO approximation, however, can be applied very successfully to this problem. In this paper, a comparative analysis of these three approximations is performed to clarify the reasons for the failure of the former two methods. It is shown that the defects are inherent in their formalisms, and there is no reasonable possibility to compensate them (e.g., by reparametrization) at the level of the CNDO and INDO approximations. The central inadequacy is the oversimplified treatment of the two-center exchange interaction. In the case of molecules containing heteroatoms with lone-pair electrons the known defects concerning the description of Coulombic interactions of anisotropic charge distributions can additionally influence the results. To overcome these shortcomings, at least an extension of the formalism to the level of the NDDO method is necessary.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 13
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 899-903 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: To calculate atom-atom interactions at high temperatures, one needs the electron densities of the interacting atoms. The present paper outlines an approach by which the temperature-dependent electron densities of compressed atoms may be obtained. The approach suggested makes use of the temperature-dependent Thomas-Fermi (TF) equation, and a variational principle by which this equation may be solved approximately.
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  • 14
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 905-915 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The performance of a recently proposed scaled one-electron Hamiltonian (SOEH) model is tested against parallel sets of restricted open-shell calculations by the method of Roothaan. It is found that the energy calculated by SOEH model, in general, lies slightly higher than the energy computed by the restricted open-shell method of Roothaan lending credibility to the application of variational argument to the scaled pseudoenergy functional (Eav) for deriving the SOEH model. The numerical stability of the converged SOEH energy with respect to changes in trial vectors indicates the reliability of the method. The SOEH model is shown to perform well in the calculation of geometries of radicals and ions. The convergence behavior of the SOEH model is compared with that of the restricted open-shell method of Roothaan.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 15
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 943-943 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 16
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 183-190 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Operator Ω and reaction operator T of Löwdin are studied with a slightly different approach, which leads to a clearer understanding of their nature and brings out the relevance of the conditions for the invertibility of K studied in the preceding work in this series.
    Materialart: Digitale Medien
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  • 17
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982) 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 18
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 241-251 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The roles of kinetic and potential energy operators in the formation of a chemical bond are investigated using the virial and electrostatic theorems. It is shown that an integrated form of the virial theorem throws a new light on a paradox involving changes in the mean kinetic energy on bond formation. Detailed calculations on the ground state of H2+ lead to a surprisingly simple electrostatic approximation to the bond. The entire potential curve is given to good accuracy (ca. 80% bond energy) by the electrostatic forces between the two protons and a single, nodeless, spherically symmetric charge cloud representing the electron, provided that, if the bond is stretched beyond about 3.6 a.u. the charge cloud switches suddenly from a central location to a position near one proton.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 19
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 289-292 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: It is shown that the utilization of an average occupation number for open shell orbitals, having different occupation numbers in a degenerate wave function, tantamounts to disregard first order contributions in a CI-type expansion of the wave function. These contributions are taken into account in a SCF process that derives the differently occupied open shell orbitals as eigenfunctions of different Fock-type operators and accounts for the total symmetry.
    Materialart: Digitale Medien
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  • 20
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 351-365 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The singlet instabilities of the RHF ground state in infinite polyenes have been studied in the framework of a semiempirical PPP Hamiltonian, accounting for long-range Coulomb interactions until convergence of the ground-state energy per electron value. The symmetry-adapted RHF solution (SAS) has been shown to be unstable to the formation of bond-order alternation waves (BAW's) and charge-density waves (CDW's). The CDW solutions have been shown to be higher in energy than the corresponding BAW solutions and to represent saddle points of the energy hypersurface, unstable to the formation of BAW's for physically realistic range of variation of the semiempirical parameters. Analytical formulas for the SAS ground-state energy per electron have been derived in case of a Coulomb law and a Mataga-Nishimoto formula for the two-center Coulomb integrals.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
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  • 21
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 415-420 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Calculations with pseudopotentials of double-zeta quality have been performed on ethylene, acetylene, and water molecules. A description of the carbon-carbon double and triple bonds is presented in the framework of the pseudo-FSGO method. A possible model of the oxygen lone pairs has been established and its functioning has been proved by calculations on the water molecule.
    Zusätzliches Material: 4 Tab.
    Materialart: Digitale Medien
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  • 22
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 435-440 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 23
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 441-441 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 24
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 459-484 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A generalization of the Hartree-Fock molecular orbital (MO) theory for treating diradical intermediates was explained pictorially by drawing molecular orbitals of diradical species such as ring-opened trimethylene. The generalized MO theory applied to elucidate electronic mechanisms of concerted, ionic, radical, and ion-radical reactions of organic reactants in the ground state. Generalized MO computations revealed the most essential characteristics of these reactions and mutal relationships between the worlds of Woodward-Hoffmann and Hughes-Ingold. Generalized MO studies supported our orbital symmetry, stability and pairing rules for concerted, ionic and radical reactions in the ground state, respectively. An extension of MO treatments to excited states reactions was briefly pointed out in relation to the density and spin correlation functions by the multireference CI wave functions.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
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  • 25
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 547-556 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The nonplanarity of a peptide unit has been studied by the ab initio method (GAUSSIAN 76) considering both the pyramidal structure of nitrogen and the variation of the ω angle for the N-methyl-acetamide and N-ethyl-acetamide in their cis and trans conformations. Several semiempirical methods have also been used for the sake of completeness of this work. All methods except CNDO and PCILO support a nonpyramidal structure for the nitrogen. The distortions of the planarity of the peptide unit show for both cis and trans conformations of the model compounds a significant asymmetric shift of the minimum on the energy curve for the ω rotation.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
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  • 26
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 293-298 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The calculations of long-range interaction energy are often based on multipole expansion. The truncated multipole expansion and interaction energy calculated with it are noninvariant with respect to an arbitrary choice of local coordinate systems. In this paper we show that truncated multipole expansion of form Σk = 1n CkR-k is “numerically” independent on a choice of local coordinate systems, if convergence conditions are satisfied.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 27
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 307-330 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Euler transformation for accelerating convergence of a series is considered in the context of handling divergent (asymptotically convergent) perturbation series. A generalized (parametrized) version of this transformation is developed, based on the conjecture of Dalgarno and Stewart, which works better. Viewed from this standpoint, the Padé approximants follow as a special case of the parametrized Euler transformation (PET), as is the case with the μ transformation procedure of Feenberg in a perturbative context. The PET is shown to serve as a more general method of handling a divergent series and is able to appreciate the construction and convergence behavior of specific sequences of Padé approximants. The role of parametrization in the context of the Z-1 perturbation theory of atoms is also noted and the workability of the adopted strategy is demonstrated by choosing some specific test cases.
    Zusätzliches Material: 8 Tab.
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  • 28
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 385-395 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A method is formulated for enumerating and constructing isomerization reactions of molecules exhibiting large amplitude nonrigid motions. This method not only enumerates the isomers of nonrigid molecules and the corresponding rigid molecules but also the symmetry species spanned by the equivalent structures whose representative is an isomer. Consequently, using the method of correlating the symmetry species of a group to the symmetry species of its subgroup the splitting patterns of isomers of nonrigid molecule to those of rigid molecule are obtained. This provides an elegant method for both enumerating and constructing reaction graphs. The method is illustrated with examples.
    Zusätzliches Material: 3 Ill.
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  • 29
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 429-431 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
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  • 30
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 443-443 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 31
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 537-545 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Enzymes are large aperiodic structures and this hinders both ab initio molecular orbital and Bloch-type band theory of calculations. A frontier orbital perturbation theory of catalysis is applied to enzymes. Reasons are given for proposing that the induced-fit conformational changes, essential to enzymatic catalysis, leads to an increase in the electronic eigenvalue density at the active site, enhancing the necessary catalytic orbital perturbation.
    Zusätzliches Material: 2 Ill.
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  • 32
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 575-582 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The hypothesis that an electrostatic effect of the buried aspartate side chain may contribute considerably to the extreme catalytic power of serine proteinases is presented. This statement is based on an analysis of environmental effects, due to amino acid residues in the vicinity of the Ser-221…His-64 couple and to hydration in subtilisin BPN'.
    Zusätzliches Material: 2 Ill.
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  • 33
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 661-662 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 34
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 681-690 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The influence of a small deformation of CĈO angle in phenol (tilt), into the rotational far-infrared (FIR) spectrum is analyzed using several approaches. In all of them, the CNDO/2 method is used to determine the potential energy functions. In a first step, the C—O bond and the rotation axis are both supposed to coincide with the C2 symmetry axis of the phenyl group. With this assumption the torsional frequencies are calculated in both the symmetric and asymmetric rotor approximations. In a second step, the tilt of the C—OH bond is determined theoretically and found to be -3°, measured from the C2 symmetry axis, the C—OH bond crossing this axis, Using this second geometry, and taking as the rotation axis the C2 axis, the torsional frequencies are again determined in both approximations. An improvement of the calculated transition energies is encountered at each stage of the calculation, when compared with experimental data. Finally the importance of the introduction of a tilt into the FIR torsional frequency calculations is discussed.
    Zusätzliches Material: 1 Ill.
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  • 35
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 775-782 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The considerations of Walsh rules are extended to rationalize the loss of planarity in the 1,3nπ* states of simple carbonyl and thiocarbonyl molecules. The role of Fermi correlation in shaping the differences between conformations in the singlet and the triplet state is emphasized. The role played by the π* orbital is also considered.
    Zusätzliches Material: 3 Ill.
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  • 36
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982) 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 37
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 871-888 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: In presence of external electric and magnetic fields, the Schrödinger equation for many-electron systems is transformed into a continuity equation and an Euler-type equation of motion in configuration space. Then, using the natural-orbital Hamiltonian, as defined by Adams, the two fluid-dynamical equations are derived in the three-dimensional space. This generates a “classical” view of such quantum systems, corresponding to an MCSCF wave function: The many-electron Schrödinger fluid consists of individual fluid components, each corresponding to a natural orbital and having its own charge density and current density. The local observables, viz., the net charge density and net current density, are obtained by merely summing over the natural orbitals, with the occupation numbers as weight factors; but, the net velocity field cannot be so obtained. Further, although each fluid component moves irrotationally in the absence of a magnetic field, the net velocity field is not irrotaional. The irrotational character of each velocity component is destroyed by rotation of the nuclear framework of the system while electron spin introduces an additional term, the spin magnetization moment, into each component current density. The physical significance of the fluid-dynamical equations as well as their advantages and disadvantages are discussed.
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  • 38
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 971-988 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A diabatic representation is introduced to describe electronic states around adiabatic pseudocrossings, as an alternative to presently available representations. A transformation from the adiabatic to the new diabatic representation is chosen to assure well behaved diabatic potentials for arbitrary momentum coupling strengths. Parameters of the transformation are determined by minimizing momentum couplings in the pseudocrossing region. The problem of two electronic states in one relative position variable is treated in detail and is studied with a numerical model. A comparison of results of our procedure and of other available ones is given. The present developments also provide a criterion for neglecting momentum couplings based on their strength and on the range of collision energies.
    Zusätzliches Material: 10 Ill.
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  • 39
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 939-970 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The magnitude of reorganization energies in the photoelectron (PE) spectra of various transition metal compounds with Mn, Fe, and Ni as 3d center is studied by means of a variable INDO Hamiltonian. The Koopmans defects are analyzed as a function of the one-electron resonance integral βμνAB and as function of the one- and two-center electron-electron interaction integrals. βμνAB has the property of an inverse coupling constant; reorganization effects are enlarged with reduced βμνAB values. In the limit of very small resonance integrals a reduction of the calculated Koopmans defects due to modified localization properties of the orbital wave function is encountered. The two-center electron-electron interaction integrals γμνAB have been calculated via an exponential formula with a variable range parameter. In the limit of long-range potentials with flattened γ;μνAB gradients a significant reduction of relaxation and correlation is diagnozed; large defects are predicted in the short-range limit with steep gradients in the repulsion potential. The one-center Coulomb and exchange integrals (γμνAA, KμνAA) have been modified by a multiplicative factor. With enlarged one-center integrals enhanced Koopmans defects are encountered. The reorganization energies are determined by means of a Green's function approach with a renormalized approximation for the self-energy part.
    Zusätzliches Material: 8 Ill.
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  • 40
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 1153-1175 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Using the optimal wave functions obtained by means of the superposition of correlated configurations method, elaborated previously, static and dynamic polarizabilities and rigorous lower bounds to them have been calculated for the ground states of three-electron atoms in the lithium isoelectronic sequence (Li I-C IV). The results can be treated with considerable confidence, especially for higher members of the sequence. Furthermore, the calculated rigorous lower bounds for static polarizabilities enable us to rule out several theoretical and experimental values obtained previously. The results obtained by us are then employed to evaluate the leading unknown terms in the Z-1-type expansion for the polarizability, extending thereby our treatment to much higher members of the isoelectronic sequence.
    Zusätzliches Material: 4 Ill.
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  • 41
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 1209-1220 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Two small groups (E, σν) and (E, C2) are proposed to describe the orbital symmmetry of the whole reaction paths with respect to suprafacial and antarafacial sigmatropic rearrangements. Furthermore, the symmetries of the two small groups are extended to the systems as a many body treatment performed by Matsen.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
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  • 42
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 1271-1279 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: There is considerable evidence indicating that the carcinogenic action of vinyl chloride involves metabolic conversion to the epoxide (chlorooxirane) as the initial step. In order to learn more about its subsequent behavior, we have computed structures, energies and other properties for two different protonated forms of the epoxide, and also for two possible rearrangement products, chloroacetaldehyde and acetyl chloride. An ab initio SCF-MO procedure (GAUSSIAN 70) was used. Oxygen protonation is found to weaken both C—O bonds, the effect being greater for the bond involving the carbon bearing the chlorine. Chlorine protonation leads to a marked weakening of the C—Cl bond; this suggests a possible loss of HCl, leaving behind a carbonium ion (and possible alkylating agent or rearrangement precursor). Thus, while C—O bond breaking is doubtless an important reaction pathway for chlorooxirane, our results indicate that attention should also be focused upon the C—Cl bond; its rupture may conceivably be a key step in the biological action of vinyl chloride.
    Zusätzliches Material: 3 Tab.
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  • 43
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982) 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 44
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 3-25 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The study of large orders of perturbation theory in various problems is reviewed: the anharmonic oscillator, the Zeeman and Stark problems, double wells, and the like. Padé and Borel summability and path integral ideas are discussed. The rigorous results on the subject are summarized.
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  • 45
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 105-118 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The original motivation for studying the asymptotic behavior of the coefficients of perturbation series came from quantum field theory. An overview is given of some of the attempts to understand quantum field theory beyond finite-order perturbation series. At least in the case of the Thirring model and probably in general, the full content of a relativistic quantum field theory cannot be recovered from its perturbation series. This difficulty, however, does not occur in quantum mechanics, and the anharmonic oscillator is used to illustrate the methods used in large-order perturbation theory. Two completely different methods are discussed, the first one using the WKB approximation, and a second one involving the statistical analysis of Feynman diagrams. The first one is well developed and gives detailed information about the desired asymptotic behavior, while the second one is still in its infancy and gives instead information about the distribution of vertices of the Feynman diagrams.
    Zusätzliches Material: 1 Ill.
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  • 46
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 147-151 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: We estimate radii of convergence of the Rayleigh-Schrödinger perturbation expansions for various energy levels of the π-electron model of the benzene molecule, described by the Hubbard Hamiltonian in both weakly and strongly correlated limits. They are determined using a “generalized” Cauchy criterion applied to the numerically determined coefficients of the pertinent expansions.
    Zusätzliches Material: 1 Ill.
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  • 47
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 199-207 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Several tunneling phenomena are surveyed. A unified, rigorous treatment of them can be based on a simple technique of integration by parts coupled with growth estimates of eigenfunctions, using, for example, WKB approximations. In particular, the analysis of Harrell and Simon of the resonance widths in the hydrogen Stark effect can be simplified.
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  • 48
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 195-197 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: It is proved that the Borel sum of the Rayleigh-Schrödinger perturbation expansion eigenvalue of the triple well anharmonic oscillators p2 + x2 - 2g2nx2n+2 + g4nx4n+2, g 〉 0, n = 2.3,… is a complex eigenvalue of a different problem. Its relation with the eigenvalues of the original Hamiltonian is discussed.
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  • 49
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 217-229 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 50
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 259-267 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A size consistency error formula, correcting for the erratic dependence on the number of particles in a doubly substituted (or otherwise restricted) configurational interaction (CI) treatment, is derived. The formula is expressed in terms of the particle pair eneriges ∊k and the normalization integrals Δk of the corrections to the unperturbed normalized wave function. The theory as well as the results for the 1A1 ground state of H2O and the 2B1 state of H2O+ show close agreement with the coupled electron pair approach (CEPA).
    Zusätzliches Material: 1 Tab.
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  • 51
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 52
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 411-418 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The symmetry groups of all trees are shown to be expressible as generalized wreath products by a tree pruning algorithm. The symmetry groups of certain cyclic graphs which can be expresssed as generalized compositions are also shown to be generalized wreath products. The symmetry groups of complete multipartite graphs can be obtained in a similar manner. Character tables of symmetry groups of certain chemical graphs are also obtained.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
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  • 53
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 851-855 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A comparative analysis is carried out on the strengths of binding of a series of transition metal ions to a water molecule using CNDO type MO theory developed earlier. Comparative features of the energetics of metal-ligand bonds in aquo and amine complexes are also analyzed.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
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  • 54
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 885-897 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The reduced local energy EL of Rothstein and co-workers is discussed as a criterion for the local accuracy of approximate wave functions. The behavior of EL for different approximation levels is discussed. It is shown that, for particular classes of wave functions, fluctuations of EL reflect local inaccuracies of the wave function as compared to certain convergence limits. The applicability of this criterion is illustrated with approximate Hartree-Fock wave functions for water and methane.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 55
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 927-935 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Starting from the Hohenberg-Kohn functional we show that when the energy density is given as a function of ρ and ∇ρ, i.e., ξ = ξ(ρ, ∇ρ), the condition ∇ρ · n = 0 (which was found by Bader et al. to define virial fragments), appears as a natural boundary condition for the variation of this functional. We also show that when the energy density includes second order derivatives (∇2ρ) this condition is necessary but not sufficient to guarantee the vanishing of the variation. The implications of these results are discussed in the context of a density functional theory for virial fragments.
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  • 56
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982) 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 57
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 611-616 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The variation-perturbation method for solving a first-order equation of Rayleigh-Schrödinger perturbation theory is presented. The method consists of the combination of variational procedures and successive approximations. The recurrence formulas generate successively the higher-order approximations of the variational solutions. It is possible to obtain the almost exact solution within a few steps. The method is applied to the calculations of the polarizabilities of a one-dimensional harmonic oscillator and of the hydrogen atom, and the dipole-dipole interaction energy of two hydrogen atoms.
    Materialart: Digitale Medien
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  • 58
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 671-672 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 59
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 699-710 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Energy optimization (Eo) and property optimization (PO) were performed on the H2O molecule. A definition of the “optimality” κ, a dimensionless quantity of the form \documentclass{article}\pagestyle{empty}\begin{document}$$ {\rm optimality} \equiv \kappa = \left({\sum\limits_i {\left[{\omega _i \left\langle {\hat o} \right\rangle _i - O_i } \right]^2 } } \right) $$\end{document}has been proposed where ωi is a weighting factor, 〈ǒ〉i is the computed observable, and Oi is the corresponding property measured experimentally. The minimization of κ leads to property optimization methods (POM) which is a useful alternative to energy optimization methods (EOM).
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
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  • 60
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 727-739 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: It is shown how branching ratios can be obtained from complex coordinate rotation calculations. The procedure is applied to a rotational Feshbach resonance in a model atom-diatom van der Waals complex which has two open channels present, and to a simple two-channel model potential problem which has been treated by other workers.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 61
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982) 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 62
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 179-190 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: We present summary results of a bound-state perturbation theory for a one-space and one-time dimension nonrelativistic spinless (Schrödinger) particle, a relativistic spinless (Klein-Gordon) particle, and a relativistic spin-half (Dirac) particle in central fields due to scalar or fourth-component vector-type interactions for an arbitrary bound state. This is accomplished by the reduction of the wave equations to Ricatti form. This enables a decoupling between the pair of coupled first order differential equations on the large and small component Dirac wave functions or a decoupling of the second order differential equation in the Schrödinger or Klein-Gordon equations. All corrections to the energies and wave functions, including corrections to the positions of the nodes in excited states, are expressed in quadratures in a hierarchial scheme, without the use of either the Green's function or the sum over intermediate states. For the ground states of a Schrödinger particle, it is possible to extend this technique to multidimension in the case where the perturbation is due to noncentral fields, for example, in the problem of a nonrelativistic hydrogen atom in a linear combination of multiple fields.
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  • 63
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 209-211 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 64
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 239-250 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A molecular theory of phase transitions in fatty acid monolayers at the air/water interface is proposed based on rotational ordering of molecules about their longitudinal axes. The first order statistical mechanical lattice model of Bell, Mingins, and Taylor (BMT) which is an equilibrium diluted Ising model is used to describe the monolayer behavior of some simple aliphatic carboxylic acids. The interaction energy parameters in the BMT model are adjusted to give reasonable agreement with the experimentally observed chain length dependence, and the energies thus obtained are compared with those calculated for interacting aliphatic carboxylic acid dimers by the technique of perturbative configuration interaction using localized orbitals (PCILO). It is concluded that intermolecular rotational ordering due to the anisotropy of the intermolecular potential plays a significant role in simple fatty acid monolayer phase behavior. A possible experimental test of the model is briefly described.
    Zusätzliches Material: 6 Ill.
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  • 65
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982) 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 66
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 369-398 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The superoperator formalism for matrix propagators is reviewed, with special attention to the validity of superoperator resolution of the identity. The equation of motion for the particle-hole propagator is discussed. Decoupling procedures based on inner projections and partitioning are examined showing the desirability of self-consistent approximations. The conditions under which a state can be a vacuum for a given linear manifold of operators are analyzed.
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  • 67
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 475-485 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The total (elastic and inelastic) intensity of electrons scattered by CO2 was measured in the s range of 1 to 12 Å-1 and compared with the theoretical intensity calculated from the Hartree-Fock molecular wave function and those calculated for the independent-atom-model (IAM) molecule. In the range of s ≲ 4 Å-1 the electron correlation effect on the total scattered intensity was found to be represented by that for the IAM molecule.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 68
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 557-563 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The electronic structures of TTF, TTF1+, and TTF2+ are described by means of an ab initio Hartree-Fock-Slater procedure with a double-zeta STO basis. Electronic and photoemission spectra, bonding, and charge distributions are discussed and compared to experiments and previous calculations.
    Zusätzliches Material: 3 Tab.
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  • 69
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 591-610 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A bivariational scheme based on the general linear group of spin orbital space is presented, with the aim of obtaining approximations to the spectra of complex rotated Hamiltonians.
    Materialart: Digitale Medien
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  • 70
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 1079-1089 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The strategy for the evaluation of two-center overlap and Coulomb integrals is illustrated by using computer-generated formulas produced from 1s orbitals. There is no loss in generality as these formulas have the same structure for higher quantum numbers. For small parameter values, singularities may be removed from the formulas by expanding exponential functions and collecting coefficients of like powers by machine. Suitable terminated expansions, along with exact formulas, permit high accuracy throughout the entire possible range of parameter values.
    Zusätzliches Material: 5 Tab.
    Materialart: Digitale Medien
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  • 71
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982) 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 72
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 771-778 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A novel graph-theoretical approach for ordering Kekulé valence structures of benzenoid hydrocarbons is presented. The approach involves the transformation of the Kekulé structures into the subspaces of their individual double bonds. The submolecules generated in this way [H. Joela, Theor. Chim. Acta 39, 241 (1975)] are ordered according to suitable connectivity indices. The resulting orders parallel those predicted from the so called Kekulé indices [A. Graocvac, I. Gutman, M. Randić, and N. Trinajstć, J. Am. Chem. Soc. 95, 6267 (1973)]. A relation is thus illustrated between VB and MO theories. The method is new and allows the prediction of the relative stabilities of structures from purely combinatorial vent without resort to computer.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
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  • 73
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 823-831 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Class sum theory, the duality with IRREP methods and tensor operators in the group algebra are discussed by generalizing the diagrammatic approach of conventional IRREP theory to include group label manipulation. Concepts such as invariant nodes and Jucys-Levinson-Vanagas reduction theorems generalize straightforwardly. The results are capable of unique simplification for certain nodes, when the group rearrangement theorem is useable or when a class sum is performed. A duality transformation (between IRREP-partner and class-element labels) emerges as an important concept.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
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  • 74
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 857-860 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: It is shown that the determination of a unique scaling parameter, based on scale-invariant forms for energy in the scaled zero-order Hamiltonian approach of Feenberg, is not possible because the higher-order invariants themselves are nonunique.
    Materialart: Digitale Medien
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  • 75
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 937-938 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 76
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 945-965 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Relationships are formulated in an attempt to explain the variation in the antitumour activity and toxicity of a series of diacridines. Three types of conformation are considered, these being relevant to the three types of double intercalation of DNA. The CNDO/2 method, with the incorporation of symmetry adapted orbitals, is used to obtain electron reactivity indices. Significant correlations are presented between the biological activities and the electronic and steric indices employed.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 77
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 1019-1028 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The α-helical protein molecule is modeled by a one-dimensional crystal chain with three peptide groups in the lattice cell and with the nearest and third neighbor interactions. Three types of solitonlike solutions describing excitation motion along the model have been obtained. The first one is three modulated waves which are in phase. The other two are modulated waves with phase shifts equal to ⅔π and \documentclass{article}\pagestyle{empty}\begin{document}$ {\textstyle{4 \over 3}} $\end{document}π, respectively.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 78
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 1057-1060 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: This paper gives a proof that spin projected Slater determinants provide a basis for Young's natural representation of the symmetric groups under permutation of the orbitals. The general reduction of sums of spin projected Slater determinants to give functions of pure spatial symmetry type requires this transformation.
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  • 79
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 1097-1103 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The tensor virial theorem is discussed in relation to different transformation matrices which are compatible with it.
    Materialart: Digitale Medien
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  • 80
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 1117-1121 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Using the new expression for the dynamic multipole polarizabilities in terms of effective oscillator strengths and effective transition energies derived from the variational procedure based on the total energy expansion in terms of induced multipole moments, we have calculated the long-range dispersion force coefficients and the leading relativistic correction to the long-range potential between H, He+, He, and Li+. We have in addition calculated the oscillator strength sum rules for the above systems. Our results are comparable with those obtained using both a hydrodynamic model to quantum mechanics and double perturbation theory.
    Zusätzliches Material: 4 Tab.
    Materialart: Digitale Medien
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  • 81
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 31-36 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A model of vibronic coupling of crude Born-Oppenheimer (CBO) potentials within the scope of the linear variational procedure is presented. First numerical results testing the model are discussed.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 82
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: An asymptotic expansion method has been used to calculate the Morse matrix elements for the vibration-rotation transition. A general expression has been derived for the quartic matrix elements, which can be reduced to the expressions for the cubic, quadratic, and linear matrix elements. The results agree extremely well with those given by the factorization method outlined by Badawi et al., and are similar to those given by Coquant et al., who used quite complicated and lengthy equations based on the Dunham potential. Earlier works to calculate the electronic transition probability parameters utilizing the above mentioned asymptotic expansion technique have also been extended and modified.
    Zusätzliches Material: 2 Tab.
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  • 83
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 115-125 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: We have investigated the conformational dependences of the torsional potential and dipole moment of double-rotor molecules related to acetone, using semiempirical and ab initio calculations and expressing the results in terms of limited Fourier-series expansions. The use of the isodynamic operations of nonrigid molecules to obtain symmetry-adapted quasianalytic forms for the various properties helps compute the representative surfaces with a minimum number of points. Potential surfaces have been calculated for planar ground-state acetone (CNDO/2, STO/3G, and STO/4-31G) and both pyramidal excited-triplet acetone and ground-state dimethylamine (CNDO/2). For groundstate acetone STO/4-31G brings the results obtained with STO/3G closer to those from CNDO/2 and from experiment. The potential surface of excited-triplet acetone appears intermediate between those of ground-state acetone and dimethylamine. For dipole moments the convergence of the harmonic expansions of the vector components is slower than that of the torsional potential whereas that of the vector magnitude is faster.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 84
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 1177-1188 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Some compositions of the addition and subtraction operators and recurrence relations for the Sanibel-type coefficients cu, v (n, s, M) generated by these compositions are studied. A local representation of the fermion creation-annihilation operators via the addition and subtraction operators is obtained. Operators of single excitations, coupling, and decoupling operators, in terms of which the unitary group generators can be expressed are defined. The resulting representation of the nonelementary unitary group generators is much more simple than in the Gelfand-Tzetlin basis and in the most general case contains only six logically different terms, each of them possessing quite transparent physical significance.
    Materialart: Digitale Medien
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  • 85
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 1263-1270 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The behavior of a rigid rotor perturbed by an electric field is studied. An hypervirial calculation, to obtain the perturbation series without calculation of the perturbed wavefunctions, is used to determine the Stark-shifted eigenvalues. A numerical estimation of the m equals; 0 → m = 1 transition for the lowest vibrational state (v = 0) and the first rotational state (J = 1) for the HF and DF molecules using Padé approximants is made.
    Zusätzliches Material: 5 Tab.
    Materialart: Digitale Medien
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  • 86
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 1307-1307 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 87
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 69-92 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Instead of the Schródinger equation HΨ = EΨ subject to the boundary condition 〈ϕ|Ψ〉 = 1, where ϕ is a normalized reference function in the Hilbert space, one studies the inhomogeneous equation (H - E)ΨE = aϕ, where E is a complex variable, with the same boundary condition, which gives a = 〈ϕ|H|ΨE〉 - E = E1 - E. Introducing the projector P = 1 - |ϕ〉〈ϕ| for the complement to O = |ϕ〉〈ϕ|, one finds easily the explicit solution ΨE = (1 - PH/E)-1ϕ = (1 + TEH)ϕ, where TE = (E - PH)-1P = P(E - PHP)-1P is the reduced resolvent associated with the auxiliary Hamiltonian H̄ = PHP. The existence of these operators is discussed. It is shown that, if the parameter E is real in the “discrete part” of the spectrum to H, then E and E1 = 〈ϕ|H|ΨE〉 = 〈ϕ|H + HTEH|Φ〉 ≡f(E) bracket a true eigenvalue E satisfying the relation E = f(E). The Newton-Raphson solution to the equation F(E) = E - f(E) = 0 is related to the variation principle. Putting H = H0 + V and expanding the inverse (E - PH0 - PV)-1 in terms of powers of V or (V - α), one gets various expansions relating to finite-order perturbation theory. Exact expressions for the ordinary wave and reaction operators are obtained. If A is an arbitrary nonsingular operator and h = {h1,h2,…,hn} is a linearly independent set, the inner projection Án = |h〉 〈h|A-1|h〉-1〈h| is a “rational approximation” to the operator A which converges toward A when n→∞ and the set h becomes complete. If A is positive (or has a finite negative part) the convergence is from below. Applying this principle to the partitioning technique, one gets rational perturbation approximations instead of the standard power series, similar to the Padé approximants but derived in a different way with the remainder term under control. The method has been used to calculate lower bounds to eigenvalues.
    Materialart: Digitale Medien
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  • 88
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 125-131 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The wave function for hydrogen in the Stark effect (or for the negatively anharmonic oscillator) with an outgoing-wave boundary condition, constructed in Langer-Cherry fJWKB form, is continued back to the origin. The asymptotic expansions for ReE and ImE are determined by the requirement that the wave function be regular at the origin to zeroth and first order in the exponentially small parameter that characterizes ImE. One fJWKB function turns out to be the Rayleigh-Schrödinger perturbation theory wave function.
    Materialart: Digitale Medien
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  • 89
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 173-177 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: It is shown that the renormalization group imposes severe restrictions on analytic continuation in coupling constant in the case of field theories in four dimensions.
    Materialart: Digitale Medien
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  • 90
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 215-215 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 91
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 251-258 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A practical scheme for the calculation of excited states of the same symmetry as a given reference state is outlined in the context of the Hartree-Fock method. In order to prevent the excited state from “collapsing” into a lower-lying state, the prediagonalized Fock matrix is diagonalized in a restricted subspace, deleting the component associated with the orbital which participates in the excitation. Computationally, the deletion is accomplished by means of a “big shift” of the associated diagonal element of the prediagonalized Fock matrix. The resulting wave function will not be fully relaxed, but can be shown to be orthogonal to the reference state. The method has been implemented in a molecular UHF program. Applications to the 4σg-1 hole state of CO and to an excited state of the CuCl42- ion are reported.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
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  • 92
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 357-357 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 93
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 399-410 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Using the variational principle, equations have been obtained for density matrix of molecules with the external perturbation of the common type present. The perturbed wave function was taken as a superposition of the ground and single-excited configurations made of the Hartree-Fock molecular spin orbitals. On the basis of these equations a series of variants of static perturbation theory have been worked out for the ground and excited states of closed-shell molecules.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
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  • 94
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 465-473 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: CI calculations were performed on the energies and relative intensities of the outer and inner valence levels of the CS molecule. Breakdown of the one-particle model is discussed in terms of CI, and the results are compared with the analogous investigations using the Green's function technique.
    Zusätzliches Material: 5 Tab.
    Materialart: Digitale Medien
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  • 95
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 565-579 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: We have employed an effective potential and a single-zeta basis in SCF-MO computations to estimate the relative stability of linear disilyne HSiSiH and five isomeric structures defined in earlier all-electron ab initio SCF-MO computations. The effect of electron correlation has been estimated by generalized valence-bond (GVB) computations for the five valence electron pairs of these structures. All our computations indicate that linear disilyne is the least stable structure and that H2SiSi, the silicon analog of vinylidene carbene, is the most stable structure. In these structures silicon occurs in divalent and tetravalent states. The nature of silicon bonding in these valence states is illustrated by contour diagrams of the GVB orbital pairs.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
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  • 96
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 581-590 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A method is developed for obtaining the spectra of trees of NMR and chemical interests. The characteristic polynomials of branched trees can be obtained in terms of the characteristic polynomials of unbranched trees and branches by pruning the tree at the joints. The unbranched trees can also be broken down further till we obtain a tree containing just two vertices. This effectively reduces the order of the secular determinant of the tree we started with to determinants of orders atmost equal to the number of vertices in the branch containing the largest number of vertices. An illustrative example of a NMR graph is given for which the 22 × 22 secular determinant is reduced to determinants of orders atmost 4 × 4 in just the second step of the algorithm. The tree pruning algorithm can be applied even to trees with no symmetry elements and such a factoring can be achieved. Methods developed here can be elegantly used to find if two trees are cospectral and to construct cospectral trees.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
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  • 97
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 633-645 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: An effective Hamiltonian for open-shell molecular systems is constructed. The unrestricted Hartree-Fock orbitals are applied as a basis set of one-particle functions. This effective Hamiltonian is determined as a simple product of the original total Hamiltonian and the spin annihilator. The second-quantization formalism and the Feynman-Goldstone diagrammatic technique are used. The resulting effective hamiltonian is composed of zero- to four-particle terms. A possibility of applying the nondegenerate diagrammatic perturbation theory constructed over this effective Hamiltonian is discussed.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
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  • 98
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 673-676 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The energy of a linearly perturbed enclosed system is calculated by way of the hypervirial methodology in the semiclassical limit. Solutions of this equation are compared with the exact as well as with WKB approximate results for the harmonic oscillator model.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
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  • 99
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 717-726 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: How the monotonic trend on which the periodicity of the periodic system is superposed is well described by Thomas-Fermi theory is explained. The mathematical structure of the periodicity is elucidated and explained. Algebraic formulas for the key atomic numbers are derived, e.g., the atomic number at which l electrons first appear is given by Zf(l) = 4 (∑n=0l n2)+1.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 100
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 753-765 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: We derive basic integrals needed for calculation of matrix elements of the Fourier transformed Coulomb operator and the Fourier transformed square of the Coulomb operator between 1s Slater functions. These integrals arise, for example, in the momentum space (k space) susceptibility formulation of van der Waals forces. The advantages of integration in k space (rather than r space) are that in k space there is a drastic reduction in the number of integration variables, and contour integration can be used. The derivation is completely analytic and the auxiliary integrals are all obtained in closed form.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
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