Optimized Molecular Exponents on Gaussian Basis Sets for Hybrid Orbitals of Hydrocarbon Molecules

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Author(s)

Abstract

To elucidate the adequate molecular exponents for sp<SUP>3</SUP>-, sp<SUP>2</SUP>-, and sp-hybrid characters, we have performed the optimization for both geometry and Gaussian-type function (GTF) exponents using various hydrocarbon molecules. We have found that the scale factor 1.2 is significant for the p-type GTFs in sp<SUP>3</SUP>-carbon, as well as hydrogen. The optimized molecular exponents give a flexible description of σ and π bonds in C-C chemical bonds induced by the difference of hybrid states. We also confirmed the efficiency of our calculation concerning the total energy and geometrical parameters in comparison with the results using the high quality basis sets.

Journal

  • Journal of Computer Chemistry, Japan

    Journal of Computer Chemistry, Japan 9(1), 15-20, 2010-12-30

    Society of Computer Chemistry, Japan

References:  11

Codes

  • NII Article ID (NAID)
    10028164734
  • NII NACSIS-CAT ID (NCID)
    AA11657986
  • Text Lang
    ENG
  • Article Type
    ART
  • ISSN
    13471767
  • NDL Article ID
    10983923
  • NDL Source Classification
    ZP1(科学技術--化学・化学工業) // ZM13(科学技術--科学技術一般--データ処理・計算機)
  • NDL Call No.
    Z74-C857
  • Data Source
    CJP  NDL  J-STAGE 
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