Optimized Molecular Exponents on Gaussian Basis Sets for Hybrid Orbitals of Hydrocarbon Molecules
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- ISHIMOTO Takayoshi
- INAMORI Frontier Research Center, Kyushu University
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- TACHIKAWA Masanori
- Quantum Chemistry Division, Graduate School of Science, Yokohama-City University
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説明
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 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.
収録刊行物
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- Journal of Computer Chemistry, Japan
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Journal of Computer Chemistry, Japan 9 (1), 15-20, 2010
日本コンピュータ化学会
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詳細情報 詳細情報について
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- CRID
- 1390001205179292288
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- NII論文ID
- 10028164734
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- NII書誌ID
- AA11657986
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- ISSN
- 13473824
- 13471767
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- NDL書誌ID
- 10983923
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- 本文言語コード
- en
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- データソース種別
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