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The ab Initio Quantum Mechanical Investigation for the Weakly Bound <TEX>$H^+_{2n+1}$</TEX>(n
The ab Initio Quantum Mechanical Investigation for the Weakly Bound $H^+_{2n+1}$(n
Journal of the Korean Chemical Society. 2001. Oct, 45(5): 401-412
  • Published : October 00, 2001
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In, Eun Jeong
Seo, Hyeon Il
Kim, Seung Jun

Abstract
The geometrical parameters, vibrational frequencies, and dissociation energies for $H_{2n+1}^+$ (n=1~6) clusters 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 single and double excitation configuration interaction (CISD), the coupled cluster with single and double excitation (CCSD), and the CCSD with connected triple excitations [CCSD(T)] levels of theory. The highest levels of theory employed in this study are TZ2P+d CCSD(T) up to $H^+_g$ and TZ2P CCSD(T) for $H_{11}^+$ and $H_{13}^+$. Harmonic vibrational frequencies are also determined at the SCF level of theory with various basis sets and confirm that all the optimized geometries are true minima. The dissociation energies, $D_e$, for $H_{2n+1}^+$ (n=26) have been predicted using energy differences at each optimized geometry and zero-point vibrational energies(ZPVEs) have been considered to compare with experimental dissociation energies, $D_0$.