Hydrogen-bond network and local structure of liquid water: An   atoms-in-molecules perspective

doi:10.1063/1.2985605

CORC > 北京大学 > 化学与分子工程学院

	Hydrogen-bond network and local structure of liquid water: An atoms-in-molecules perspective
	Lu, Haigang ; Wang, Yuekui ; Wu, Yanbo ; Yang, Pin ; Li, Lemin ; Li, Sidian
刊名	journal of chemical physics
	2008
关键词	QUADRATIC CONFIGURATION-INTERACTION RADIAL-DISTRIBUTION FUNCTIONS COUPLED-CLUSTER SINGLES COMPUTER-SIMULATIONS DYNAMICS DENSITY TEMPERATURES ENERGIES BEHAVIOR MODEL
DOI	10.1063/1.2985605
英文摘要	The nearly linear relationship between hydrogen-bond strength at the CCSD(T)/Aug-cc-pVTZ level and the electron density at the bond critical point in the atoms-in-molecules theory provides a practical means of calculating the hydrogen-bond strength in liquid water. A statistical analysis of the hydrogen-bonds obtained from Car-Parrinello molecular dynamics simulations shows that the strengths of hydrogen bonds in liquid water conform to a Gaussian distribution. Considering supercooled (250 K) water to have a fully coordinated (icelike) local tetrahedral configuration, we show that the local structure of liquid water is partly distorted tetrahedral in normal liquid water and even in superheated water. (C) 2008 American Institute of Physics.; Physics, Atomic, Molecular & Chemical; SCI(E); EI; 7; ARTICLE; 12; 129
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/248662]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Lu, Haigang,Wang, Yuekui,Wu, Yanbo,et al. Hydrogen-bond network and local structure of liquid water: An atoms-in-molecules perspective[J]. journal of chemical physics,2008.
APA	Lu, Haigang,Wang, Yuekui,Wu, Yanbo,Yang, Pin,Li, Lemin,&Li, Sidian.(2008).Hydrogen-bond network and local structure of liquid water: An atoms-in-molecules perspective.journal of chemical physics.
MLA	Lu, Haigang,et al."Hydrogen-bond network and local structure of liquid water: An atoms-in-molecules perspective".journal of chemical physics (2008).