✦ LIBER ✦

Toward a general theory of hydrogen bonding: A study of hydrogen bonds involving H2O and HF

✍ Scribed by Ryan M. Minikis; Jan H. Jensen

Publisher: John Wiley and Sons
Year: 2000
Tongue: English
Weight: 423 KB
Volume: 76
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(2000)76:3<341::aid-qua4>3.0.co;2-5

No coin nor oath required. For personal study only.

✦ Synopsis

The method of localized charge distributions is used to analyze the difference in hydrogen-bond strength between H O иии HOH and H O иии HF in terms of 2 2

the competition between the electronic kinetic energy and the potential energy. The main source of the difference is a relatively larger decrease in the electronic kinetic and potential energy of the F core and the HF bond, respectively, upon polarization. The source of the differences is the larger nuclear charge of F. The kinetic energy decrease is related to the second central moment of the density through the uncertainty principle.

📜 SIMILAR VOLUMES

Toward a general protocol for the study

Toward a general protocol for the study of static and dynamic properties of hydrogen-bonded systems

✍ Vincenzo Barone; Carlo Adamo 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 260 KB 👁 1 views

We report a critical assessment of the building blocks constituting a general protocol for the study of the structure, strength, and kinetics of hydrogen bridges in large biological systems. The potentialities of self-consistent hybrid approaches for computing reliable potential energy surfaces are

Matrix Isolation and Ab Initio Study of

Matrix Isolation and Ab Initio Study of the Hydrogen-Bonded H2O2–CO Complex

✍ Jan Lundell; Santtu Jolkkonen; Leonid Khriachtchev; Mika Pettersson; Markku Räsä 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 129 KB 👁 1 views

Formation and Stabilization of a Decanuc

Formation and Stabilization of a Decanuclear CuII Wheel Linked by Chloride and O⋅⋅⋅H−N Hydrogen Bonds

✍ Che-Hao Chang; Kuo Chu Hwang; Chao-Shiuan Liu; Yun Chi; Arthur J. Carty; Ludmila 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 116 KB

Formation and Stabilization of a Decanuc

Formation and Stabilization of a Decanuclear CuII Wheel Linked by Chloride and O⋅⋅⋅H−N Hydrogen Bonds

✍ Che-Hao Chang; Kuo Chu Hwang; Chao-Shiuan Liu; Yun Chi; Arthur J. Carty; Ludmila 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 116 KB

Study of chemical bonding in H2 and HF m

Study of chemical bonding in H2 and HF molecules: Wave function and density functional theory (DFT) parameters approach

✍ P. Kolandaivel; N. Suba; K. Senthilkumar 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 229 KB 👁 1 views

Balint Kurti's Fourier grid Hamiltonian method is employed to obtain the molecular wave function and equilibrium bond length for H 2 and HF molecules. The density functional theory parameter, namely, the chemical hardness (η) value, was determined for some diatomic hydride molecules using this wave

Crystal Engineering Involving C−H···N We

Crystal Engineering Involving C−H···N Weak Hydrogen Bonds: Penannular Enclosure of Organic Guests by a Diquinoline Host

✍ A. Noman M. M. Rahman; Roger Bishop; Donald C. Craig; Marcia L. Scudder 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 319 KB