title: 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.
authors.affiliation: Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China.|Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy (Jilin University), Changchun 130012, China.
authors.forename: Bo
authors.initials: B
authors.lastname: Wang
authors.affiliation: Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China.|Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy (Jilin University), Changchun 130012, China.
authors.forename: Wanrun
authors.initials: W
authors.lastname: Jiang
authors.affiliation: Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China.|Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy (Jilin University), Changchun 130012, China.
authors.forename: Xin
authors.initials: X
authors.lastname: Dai
authors.affiliation: Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China.|Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy (Jilin University), Changchun 130012, China.
authors.forename: Yang
authors.initials: Y
authors.lastname: Gao
authors.affiliation: Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China.|Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy (Jilin University), Changchun 130012, China.|Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China.
authors.forename: Zhigang
authors.initials: Z
authors.lastname: Wang
authors.affiliation: Department of Physics and Materials Science and Centre for Functional Photonics (CFP), City University of Hong Kong, Hong Kong SAR, China.
authors.forename: Rui-Qin
authors.initials: RQ
authors.lastname: Zhang