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  • Atomic, Molecular and Optical Physics  (1)
  • Disilene  (1)
  • 1
    Electronic Resource
    Electronic Resource
    Disilene, silylsilylene and their cations (1986)
    Springer
    Theoretical chemistry accounts 70 (1986), S. 393-406 
    Details
    ISSN: 1432-2234
    Keywords: Disilene ; Silylsilylene
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract An accurate examination of features of the ground state surfaces of Si2H4 and Si2H 4 + is reported; they are compared to C2H4 and C2H 4 + . For the neutral species, accurate SCF calculations show disilene to be planar, but silylsilylene has the lower energy, whereas at the correlated (CI, MP2, MP3, MP4(SD)) levels disilene becomes trans bent and has the lower energy by ≈6 kcal/mol. In view of a recent theoretical suggestion that this value should be 23 kcal/mol, we have used large basis sets in these investigations. Our calculations cannot support this large value. Similar investigations are reported for the cation, where the planar disilene structure is predicted to be the most stable. It may be very slightly twisted at high accuracy CI, but it is much lower in energy than the silylsilylene structure. Vibrational frequencies and infra-red intensities are also reported. Theoretical photoelectron spectra of C and Si systems are presented and compared with experiment.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00531921
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  • 2
    Electronic Resource
    Electronic Resource
    Solution of the Hartree-Fock problem by expansion onto nested basesAided by research grants to the Johns Hopkins University from the National Science Foundation (Grant No. GP-8702) and the National Institutes of Health (Grant No. 5 R01 GM14470). (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 245-255 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method for solving the Hartree-Fock problem in a finite basis set is derived, which permits each orbital to be expanded in a different basis. If the basis set for each orbital φi contains the basis functions for the preceding orbitals, φi-1, φi-2,… φ1, then the φi form an orthonormal set. One advantage over the standard Hartree-Fock method is that a different long range behavior for each orbital, as for example is required in the Hartree-Fock-Slater method, can be forced. A calculation on the ground state of beryllium is performed using the nested procedure. Very little energy is lost because of nesting, and the node in the 1s orbital disappears.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040303
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    Paper (German National Licenses)
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