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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 89 (1994), S. 33-57 
    ISSN: 1432-2234
    Keywords: Coupled cluster method ; Valence bond (VB) wave functions ; VB corrected CCSD method ; Cluster analysis ; Correlation effects ; PPP Hamiltonian
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The recently proposed valence bond (VB) corrected single reference (SR) coupled cluster method with singly and doubly excited cluster components (CCSD) [Paldus and Planelles, Theor Chim Acta 89, 13–31 (1994)] is tested using a number of simple yet typical Pariser-Parr-Pople (PPP) π-electron model systems, including both cyclic and linear polyenes. The cluster analysis of various approximate VB wave functions, obtained with the PPP-VB approach [Li and Paldus, J Mol Struct (Theochem) 229, 249 (1991)], is carried out and the resulting three- and four-body connected cluster components are employed in the VB corrected CCSD method. The cluster structure and the correlation energies obtained are compared to full configuration interaction (FCI) or full VB (FVB) results, representing the exact solutions for these models, and the performance and potential of the CCSD-VB approach are discussed.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 89 (1994), S. 59-76 
    ISSN: 1432-2234
    Keywords: Coupled cluster methods ; Valence bond (VB) wave functions ; VB corrected CCSD method ; Cluster analysis ; Correlation effects ; PPP Hamiltonians ; Dissociation ; Bond formation ; Potential energy surfaces
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The valence bond (VB) corrected single reference (SR) coupled cluster (CC) method [J. Paldus and J. Planelles, Theor. Chim. Acta 89, 13–31 (1994)] with Singly and Doubly excited cluster components (CCSD-VB) is applied to simple Parise-Parr-Pople (PPP) model systems that are capable of simulating chemical bond breaking or formation. Dissociation into both closed and open shell type subsystems is considered. The 3- and 4-body connected cluster components are first determined by cluster analyzing simple PPP-VB wave functions [X. Li and J. Paldus, J. Mol. Structure (Theochem) 229, 249 (1991)] involving only covalent-type structures, and are subsequently employed in the CCSD-VB approach. The results are compared with the full configuration interaction (FCI) or full valence bond (FVB) solutions, representing the exact result for these models, and the potential of the CCSD-VB approach is discussed.
    Type of Medium: Electronic Resource
    Location Call Number Limitation Availability
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  • 3
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 89 (1994), S. 33-57 
    ISSN: 1432-2234
    Keywords: Coupled cluster method ; Valence bond (VB) wave functions ; VB corrected CCSD method ; Cluster analysis ; Correlation effects ; PPP Hamiltonian
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The recently proposed valence bond (VB) corrected single reference (SR) coupled cluster method with singly and doubly excited cluster components (CCSD) [Paldus and Planelles, Theor Chim Acta 89, 13–31 (1994)] is tested using a number of simple yet typical Pariser-Parr-Pople (PPP) π-electron model systems, including both cyclic and linear polyenes. The cluster analysis of various approximate VB wave functions, obtained with the PPP-VB approach [Li and Paldus, J Mol Struct (Theochem) 229, 249 (1991)], is carried out and the resulting three- and four-body connected cluster components are employed in the VB corrected CCSD method. The cluster structure and the correlation energies obtained are compared to full configuration interaction (FCI) or full VB (FVB) results, representing the exact solutions for these models, and the performance and potential of the CCSD-VB approach are discussed.
    Type of Medium: Electronic Resource
    Location Call Number Limitation Availability
    BibTip Others were also interested in ...
  • 4
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 89 (1994), S. 59-76 
    ISSN: 1432-2234
    Keywords: Coupled cluster methods ; Valence bond (VB) wave functions ; VB corrected CCSD method ; Cluster analysis ; Correlation effects ; PPP Hamiltonians ; Dissociation ; Bond formation ; Potential energy surfaces
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The valence bond (VB) corrected single reference (SR) coupled cluster (CC) method [J. Paldus and J. Planelles, Theor. Chim. Acta 89, 13–31 (1994)] with Singly and Doubly excited cluster components (CCSD-VB) is applied to simple Parise-Parr-Pople (PPP) model systems that are capable of simulating chemical bond breaking or formation. Dissociation into both closed and open shell type subsystems is considered. The 3- and 4-body connected cluster components are first determined by cluster analyzing simple PPP-VB wave functions [X. Li and J. Paldus, J. Mol. Structure (Theochem) 229, 249 (1991)] involving only covalent-type structures, and are subsequently employed in the CCSD-VB approach. The results are compared with the full configuration interaction (FCI) or full valence bond (FVB) solutions, representing the exact result for these models, and the potential of the CCSD-VB approach is discussed.
    Type of Medium: Electronic Resource
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  • 5
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    In:  60. Jahrestagung der Deutschen Geophysikalischen Gesellschaft ( DGG ) (München 2000)
    Publication Date: 2020-02-12
    Keywords: 550 - Earth sciences
    Type: info:eu-repo/semantics/conferenceObject
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  • 6
    Publication Date: 2020-02-12
    Keywords: 550 - Earth sciences
    Type: info:eu-repo/semantics/conferenceObject
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  • 7
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    In:  62. Jahrestagung der Deutschen Geophysikalischen Gesellschaft (Hannover 2002)
    Publication Date: 2020-02-12
    Keywords: 550 - Earth sciences
    Type: info:eu-repo/semantics/conferenceObject
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  • 8
    Publication Date: 2020-02-12
    Keywords: 550 - Earth sciences
    Type: info:eu-repo/semantics/article
    Format: application/pdf
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  • 9
    Publication Date: 2020-02-12
    Description: We use data from recently installed broad-band seismographs on the islands of Crete, Gavdos, Santorini, Naxos and Samos in the Hellenic subduction zone to construct receiver function images of the crust and upper mantle from south of Crete into the Aegean Sea. The stations are equipped with STS-2 seismometers and they are operated by GFZ Potsdam, University of Chania and ETH Zürich. Teleseismic earthquakes recorded by these stations at epicentral distances between 35° and 95° have been used to calculate receiver functions. The receiver function method is a routinely used tool to detect crustal and upper-mantle discontinuities beneath a seismic station by isolating the P-S converted waves from the coda of the P wave. Converted P-S energy from the oceanic Moho of the subducted African Plate is clearly observed beneath Gavdos and Crete at a depth ranging from 44 to 69 km. This boundary continues to the north to nearly 100 km depth beneath Santorini island. Because of a lack of data the correlation of this phase is uncertain north of Santorini beneath the Aegean Sea. Moho depths were calculated from primary converted waves and multiply reflected waves between the Moho and the Earth’s surface. Beneath southern and eastern Crete the Moho lies between 31 and 34 km depth. Beneath western and northern Crete the Moho is located at 32 and 39 km depth, respectively, and behaves as a reversed crust-mantle velocity contrast, possibly caused by hydration and serpentinization of the forearc mantle peridotite. The Moho beneath Gavdos island located south of Crete in the Lybyan Sea is at 26 km depth, indicating that the crust south of the Crete microcontinent is also thinning towards the Mediterranean ridge. This makes it unlikely that part of the crust in Crete consists of accreted sediments transported there during the present-day subduction process which began approximately 15 Ma because the backstop, i.e. the boundary between the current accretionary wedge of the Mediterranean ridge and the Crete microcontinent, is located approximately 100 km south of Gavdos. A seismic boundary at 32 km depth beneath Santorini island probably marks the crustal base of the Crete microcontinent. A shallower seismic interface beneath Santorini at 20-25 km depth may mark the depth of the detachment between the Crete microcontinent and the overlying Aegean subplate. The Moho in the central and northern Aegean, at Naxos and Samos, is observed at 25 and 28 km depth, respectively. Assuming a stretching factor of 1.2-1.3, crustal thickness in the Aegean was 30-35 km at the inception of the extensional regime in the Middle Miocene.
    Keywords: 550 - Earth sciences
    Type: info:eu-repo/semantics/article
    Format: application/pdf
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  • 10
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    Unknown
    In:  CSNC 2011: China Satellite Navigation Conference (Shanghai, China 2011)
    Publication Date: 2020-02-12
    Keywords: 550 - Earth sciences
    Type: info:eu-repo/semantics/conferenceObject
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