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, $D_0$.
Citing 'The ab Initio Quantum Mechanical Investigation for the Weakly Bound $H^+_{2n+1}$(n
'
@article{ JCGMDC_2001_v45n5_401}
,title={The ab Initio Quantum Mechanical Investigation for the Weakly Bound $H^+_{2n+1}$(n}
,volume={5}
, number= {5}
, journal={Journal of the Korean Chemical Society}
, publisher={Korean Chemical Society}
, author={Eun Jeong, In
and
Hyeon Il, Seo
and
Seung Jun, Kim}
, year={2001}
, month={Oct}
TY - JOUR
T2 - Journal of the Korean Chemical Society
AU - Eun Jeong, In
AU - Hyeon Il, Seo
AU - Seung Jun, Kim
SN - 1017-2548
TI - The ab Initio Quantum Mechanical Investigation for the Weakly Bound $H^+_{2n+1}$(n
VL - 45
PB - Korean Chemical Society
PY - 2001
ER -
Eun Jeong, I.
,
Hyeon Il, S.
,
&
Seung Jun, K.
( 2001).
The ab Initio Quantum Mechanical Investigation for the Weakly Bound $H^+_{2n+1}$(n.
Journal of the Korean Chemical Society,
45
(5)
Korean Chemical Society.
Eun Jeong, I
,
Hyeon Il, S
,
&
Seung Jun, K
2001,
The ab Initio Quantum Mechanical Investigation for the Weakly Bound $H^+_{2n+1}$(n,
Journal of the Korean Chemical Society,
vol. 5,
no. 5,
[1]
I Eun Jeong
,
S Hyeon Il
,
and
K Seung Jun
,
“The ab Initio Quantum Mechanical Investigation for the Weakly Bound $H^+_{2n+1}$(n”,
Journal of the Korean Chemical Society,
vol. 5,
no. 5,
Oct
2001.
Eun Jeong, In
and
,
Hyeon Il, Seo
and
,
Seung Jun, Kim
and
,
“The ab Initio Quantum Mechanical Investigation for the Weakly Bound $H^+_{2n+1}$(n”
Journal of the Korean Chemical Society,
5.
5
2001:
Eun Jeong, I
,
Hyeon Il, S
,
Seung Jun, K
The ab Initio Quantum Mechanical Investigation for the Weakly Bound $H^+_{2n+1}$(n.
Journal of the Korean Chemical Society
[Internet].
2001.
Oct ;
5
(5)
Eun Jeong, In
,
Hyeon Il, Seo
,
and
Seung Jun, Kim
,
“The ab Initio Quantum Mechanical Investigation for the Weakly Bound $H^+_{2n+1}$(n.”
Journal of the Korean Chemical Society
5
no.5
()
Oct,
2001):
