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  • 1
    Electronic Resource
    Electronic Resource
    A simple correction to final state energies of doublet radicals described by equation-of-motion coupled cluster theory in the singles and doubles approximation (1996)
    Springer
    Theoretical chemistry accounts 93 (1996), S. 303-313 
    Details
    ISSN: 1432-2234
    Keywords: Energy correction ; Doublet radicals ; Singles approximation ; Doubles approximation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A computationally inexpensive energy correction is suggested for radicals described by the equation-of-motion coupled cluster method for ionized states in the singles and doubles approximation (EOMIP-CCSD). The approach is primarily intended for doublet states that are qualitatively described by Koopmans' approximation. Following a strategy similar to those used in multireference coupled cluster theory, the proposed correction accounts for all correlation effects through third order in perturbation theory and also includes selected contributions to higher-order energies. As an initial test of the numerical performance of the method, total energies and energy splittings are calculated for some small prototype radicals.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01127508
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    A simple correction to final state energies of doublet radicals described by equation-of-motion coupled cluster theory in the singles and doubles approximation (1996)
    Springer
    Theoretica chimica acta 93 (1996), S. 303-313 
    Details
    ISSN: 0040-5744
    Keywords: Key words: Energy correction ; Doublet radicals ; Singles approximation ; Doubles approximation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract.  A computationally inexpensive energy correction is suggested for radicals described by the equation-of-motion coupled cluster method for ionized states in the singles and doubles approximation (EOMIP-CCSD). The approach is primarily intended for doublet states that are qualitatively described by Koopmans’ approximation. Following a strategy similar to those used in multireference coupled cluster theory, the proposed correction accounts for all correlation effects through third order in perturbation theory and also includes selected contributions to higher-order energies. As an initial test of the numerical performance of the method, total energies and energy splittings are calculated for some small prototype radicals.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01127508
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Difluoro- and Dichlorodioxasilirane (1990)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 123 (1990), S. 89-90 
    Details
    ISSN: 0009-2940
    Keywords: Dioxasilirane/Silylene oxidation/Matrix isolation ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The reaction of difluorosilylene and dichlorosilylene with molecular oxygen in Ar matrices has been investigated. Under the reaction conditions the silylenes proved to be of low thermal reactivity, and irradiation in the UV/VIS was necessary to produce difluorodioxasilirane and dichlorodioxasilirane, respectively. The IR spectra have been assigned by isotopic labelling and by comparison with ab initio calculations.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19901230119
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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