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  • 1
    Electronic Resource
    Electronic Resource
    Valence bond corrected single reference coupled cluster approach (1994)
    Springer
    Theoretical chemistry accounts 89 (1994), S. 33-57 
    Details
    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
    URL: http://dx.doi.org/10.1007/BF01167280
    Location Call Number Limitation Availability
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    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Valence bond corrected single reference coupled cluster approach (1994)
    Springer
    Theoretical chemistry accounts 89 (1994), S. 59-76 
    Details
    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
    URL: http://dx.doi.org/10.1007/BF01123870
    Location Call Number Limitation Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Valence bond corrected single reference coupled cluster approach (1994)
    Springer
    Theoretical chemistry accounts 89 (1994), S. 33-57 
    Details
    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
    URL: http://dx.doi.org/10.1007/BF01123869
    Location Call Number Limitation Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    Valence bond corrected single reference coupled cluster approach (1994)
    Springer
    Theoretical chemistry accounts 89 (1994), S. 59-76 
    Details
    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
    URL: http://dx.doi.org/10.1007/BF01167281
    Location Call Number Limitation Availability
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    Paper (German National Licenses)
    Fulltext
  • 5
    Electronic Resource
    Electronic Resource
    A preliminary quantum-chemical study of the mechanisms for the reactions of perchlorofluoroethanes with nucleophiles initiated by chlorophilic attacks (1989)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 2 (1989), S. 103-109 
    Details
    ISSN: 0894-3230
    Keywords: Organic Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: A preliminary theoretical study of the mechanisms for the reactions of the perchlorofluoroethanes CF2ClCCl3 (1), CF2ClCCl2F (2) and CF3CCl3 (3), with nucleophiles has been carried out by the MNDO method, following the experimentally suggested process shown in Scheme 1. The unlikely chlorophilic attack in the first step of Scheme 1 has been shown to be feasible for 1, 2 and 3 by analysis of the MO interactions. The second step has been found to be affected by the anionic hyperconjugation which stabilizes the anions CF2ClCCl2- (4), CF2ClCClF- (5) and CF3CCl2- (6) and would make reactions (2) (the second step) unfeasible in gas phase, but in solution reaction (2) may still easily occur for 4 and 5.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/poc.610020203
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    Paper (German National Licenses)
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