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

• ISHIMOTO Takayoshi

  INAMORI Frontier Research Center, Kyushu University

• TACHIKAWA Masanori

  Quantum Chemistry Division, Graduate School of Science, Yokohama-City University

抄録

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

• Journal of Computer Chemistry, Japan

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

  日本コンピュータ化学会

キーワード

• Fully variational molecular orbital (FVMO) method
• Hydrocarbon molecules
• Hybrid orbitals
• Optimization of exponent in Gaussian-type function (GTF)

詳細情報

• CRID: 1390001205179292288
• NII論文ID: 10028164734
• NII書誌ID: AA11657986
• DOI: 10.2477/jccj.h2126m
• ISSN: 13473824
• ISSN: 13471767
• NDL書誌ID: 10983923
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I10983923
• Web Site: http://www.jstage.jst.go.jp/article/jccj/9/1/9_H2126M/_pdf
• 本文言語コード: en
• データソース種別:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
  • KAKEN
• 抄録ライセンスフラグ: 使用不可