TY - JOUR
T1 - Intermolecular interaction in water hexamer
AU - Chen, Yiming
AU - Li, Hui
PY - 2010/11/4
Y1 - 2010/11/4
N2 - The origin of the intermolecular interaction, especially the many-body interaction, in eight low-lying water hexamer structures (prism, cage, book-1, book-2, cyclic-chair, bag, cyclic-boat-1, and cyclic-boat-2) is unraveled using the localized molecular orbital energy decomposition analysis (LMO-EDA) method at the second-order Møller-Plesset perturbation (MP2) level of theory with a large basis set. It is found that the relative stabilities of these hexamer structures are determined by delicate balances between different types of interaction. According to LMO-EDA, electrostatic and exchange interactions are strictly pairwise additive. Dispersion interaction in these water hexamer structures is almost pairwise additive, with many-body effects varying from -0.13 to +0.05 kcal/mol. Repulsion interaction is roughly pairwise additive, with many-body effects varying from -0.84 to -0.62 kcal/mol. Polarization interaction is not pairwise additive, with many-body effects varying from -13.10 to -8.85 kcal/mol.
AB - The origin of the intermolecular interaction, especially the many-body interaction, in eight low-lying water hexamer structures (prism, cage, book-1, book-2, cyclic-chair, bag, cyclic-boat-1, and cyclic-boat-2) is unraveled using the localized molecular orbital energy decomposition analysis (LMO-EDA) method at the second-order Møller-Plesset perturbation (MP2) level of theory with a large basis set. It is found that the relative stabilities of these hexamer structures are determined by delicate balances between different types of interaction. According to LMO-EDA, electrostatic and exchange interactions are strictly pairwise additive. Dispersion interaction in these water hexamer structures is almost pairwise additive, with many-body effects varying from -0.13 to +0.05 kcal/mol. Repulsion interaction is roughly pairwise additive, with many-body effects varying from -0.84 to -0.62 kcal/mol. Polarization interaction is not pairwise additive, with many-body effects varying from -13.10 to -8.85 kcal/mol.
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U2 - 10.1021/jp104822e
DO - 10.1021/jp104822e
M3 - Article
C2 - 20932059
AN - SCOPUS:78049518313
VL - 114
SP - 11719
EP - 11724
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
SN - 1089-5639
IS - 43
ER -