• 제목/요약/키워드: electronic bulletin

검색결과 486건 처리시간 0.028초

CASPT2 Study on the Low-lying Electronic States of 1,3,5-C6H3Cl3+ Ion

  • Yu, Shu-Yuan;Zhang, Cheng-Gen;Wang, Shu-Jun
    • Bulletin of the Korean Chemical Society
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    • 제35권5호
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    • pp.1511-1515
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    • 2014

  • The multiconfiguration second-order perturbation theory (CASPT2) and complete active space self-consistent field (CASSCF) methods were employed to calculate the geometries and energy levels for the low-lying electronic states of 1,3,5-$C_6H_3Cl{_3}^+$ ion. The CASPT2 values for the 1,3,5-$C_6H_3Cl{_3}^+$ ion were in reasonable agreement with the available experimental values. The current calculations augmented previous theoretical investigations on the ground state and assigned the low-lying excited electronic states of the 1,3,5-$C_6H_3Cl{_3}^+$ ion. The Jahn-Teller distortion in the excited electronic state for the 1,3,5-$C_6H_3Cl{_3}^+$ ion were reported for the first time.

  • https://doi.org/10.5012/bkcs.2014.35.5.1511 인용 PDF KSCI KPUBS HTML

The Bonding of Interstitial Hydrogen in the NiTi Intermetallic Compound

  • Kang, Dae-Bok
    • Bulletin of the Korean Chemical Society
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    • 제27권12호
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    • pp.2045-2050
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    • 2006

  • The interstitial hydrogen bonding in NiTi solid and its effect on the metal-to-metal bond is investigated by means of the EH tight-binding method. Electronic structures of octahedral clusters $Ti_4Ni_2$ with and without hydrogen in their centers are also calculated using the cluster model. The metal d states that interact with H 1s are mainly metal-metal bonding. The metal-metal bond strength is diminished as the new metal-hydrogen bond is formed. The causes of this bond weakening are analyzed in detail.

  • https://doi.org/10.5012/bkcs.2006.27.12.2045 인용 PDF KSCI