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

Takayoshi ISHIMOTOa and Masanori TACHIKAWAb*

aINAMORI Frontier Research Center, Kyushu University
744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan
bQuantum Chemistry Division, Graduate School of Science, Yokohama-City University
22-2 Seto, Kanazawa-ku, Yokohama 236-0027, Japan

(Received: July 16, 2009; Accepted for publication: September 3, 2009)

Dedicated to the late Prof. Kazuhide MORI.

  To elucidate the adequate molecular exponents for sp3-, sp2-, 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 sp3-carbon, as well as hydrogen. The optimized molecular exponents give a flexible description of s and p 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.

キーワード: Fully variational molecular orbital (FVMO) method, Hydrocarbon molecules, Hybrid orbitals, Optimization of exponent in Gaussian-type function (GTF)

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