Library

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
Filter
  • Articles: DFG German National Licenses  (3)
  • 1970-1974  (3)
  • Computational Chemistry and Molecular Modeling  (3)
  • exchange energy
Source
  • Articles: DFG German National Licenses  (3)
Material
Years
Year
Keywords
  • 1
    Electronic Resource
    Electronic Resource
    Self consistent molecular orbital calculations on polyatomic molecules: Gaussian approximation for two-electron integrals (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 497-503 
    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 MO-LCAO-SCF treatment is performed on water, ammonia and methane using a recently proposed approximate method.The procedure is found capable of predicting total and orbital energies in close agreement with the results of accurate computations using double ζ basis sets of Slater type orbitals.A comparison is made with the results of similar approximate ab initio procedures.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560050503
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    One-Electron properties from approximate LCAO-SCF wave functions (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 223-232 
    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: Approximate and ab initio molecular wave functions are obtained using Gaussian expansions of different length for the Slater orbitals. The expectation values of several one-electron operators are obtained and the accuracy of different wave functions discussed.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070208
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Spin-orbit interaction in polyatomic molecules: Ab initio computations with Gaussian orbitals (1974)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 8 (1974), S. 941-950 
    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: Standard sets of Gaussian atomic orbitals (STO-3G, STO-4.31G) are used to evaluate spin-orbit coupling constants in linear molecules (CO2+, NNN) and spin-orbit effects on singlet-triplet transition intensities in formaldehyde. All spin-other orbit effects have been included. In all cases spin-other orbit interactions form a large fraction of the matrix elements. Simple formulae to evaluate spin-orbit one- and two-electron integrals over atomic orbitals are presented. Standard molecular integral programs can be used for the computation of spin-orbit integrals.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560080609
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...