Molecular Orbital Analysis of the Hydrogen Bonded Water Dimer

Overview

Journal Sci Rep

Specialty Science

Date 2016 Feb 25

PMID 26905305

Citations 12

Authors

Bo Wang

Wanrun Jiang

Xin Dai

Yang Gao

Zhigang Wang

Rui-Qin Zhang

Affiliations

Soon will be listed here.

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.

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