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Molecular orbital analysis of the hydrogen bonded water dimer.

ABSTRACT: As an essential interaction in nature, hydrogen bonding plays a crucial role in many material formations and biological processes, requiring deeper understanding. Here, using density functional theory and post-Hartree-Fock methods, we reveal two hydrogen bonding molecular orbitals crossing the hydrogen-bond's O and H atoms in the water dimer. Energy decomposition analysis also shows a non-negligible contribution of the induction term. Our finding sheds light on the essential understanding of hydrogen bonding in ice, liquid water, functional materials and biological systems.

SUBMITTER: Wang B

PROVIDER: S-EPMC4764947 | biostudies-literature | 2016 Feb

REPOSITORIES: biostudies-literature

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Molecular orbital analysis of the hydrogen bonded water dimer.

Wang Bo B Jiang Wanrun W Dai Xin X Gao Yang Y Wang Zhigang Z Zhang Rui-Qin RQ

Scientific reports 20160224

As an essential interaction in nature, hydrogen bonding plays a crucial role in many material formations and biological processes, requiring deeper understanding. Here, using density functional theory and post-Hartree-Fock methods, we reveal two hydrogen bonding molecular orbitals crossing the hydrogen-bond's O and H atoms in the water dimer. Energy decomposition analysis also shows a non-negligible contribution of the induction term. Our finding sheds light on the essential understanding of hyd ...[more]

PMID: 26905305

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