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Ab Initio Quantum Mechanical Investigation of H2(An+1X2n)H2(A=C or Si, X=O or S, n = 1-2)]; Energetics, Molecular Structures, and Vibrational Frequencies
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  • Ab Initio Quantum Mechanical Investigation of H2(An+1X2n)H2(A=C or Si, X=O or S, n = 1-2)]; Energetics, Molecular Structures, and Vibrational Frequencies
  • Ab Initio Quantum Mechanical Investigation of H2(An+1X2n)H2(A=C or Si, X=O or S, n = 1-2)]; Energetics, Molecular Structures, and Vibrational Frequencies
저자명
Choi. Kun-Sik,Kim. Hong-Young,Kim. Seung-Joon
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2005년|26권 1호|pp.119-126 (8 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

The geometrical parameters, vibrational frequencies, and relative energies of H$_2$(A$_{n+1}$X$_{2n}$)H$_2$ (A=C or Si, X=O or S, n = 1-2) oligomers have been investigated using high level ab initio quantum mechanical techniques with large basis sets. The equilibrium geometries have been optimized at the self-consistent field (SCF), the coupled cluster with single and double excitation (CCSD), and the CCSD with connected triple excitations [CCSD(T)] levels of theory. The highest level of theory employed in this study is cc-pVTZ CCSD(T). Harmonic vibrational frequencies and IR intensities are also determined at the SCF level of theory with various basis sets and confirm that all the optimized geometries are true minima. Also zero-point vibrational energies have been considered to predict the dimerization and the relative energies.