Frontier orbitals and quasiparticle energy levels in ionic liquids
نویسندگان
چکیده
منابع مشابه
Frontier Hyhrid Orbitals . I . Principles *
The purpose of the present paper is to describe a method, in quantitative sense, of discussing the isolobal analogy of fragments (or molecules) proposed by Hoffmann. The »Frontier Hybrid Orbitals (FHO)« are used to represent the directional, fronti er orbitals of the central atom, which have the same meaning as the »lobes« involved in the concept of isolobal analogy. The calculatio n of Frontie...
متن کاملFrontier Hybrid Orbitals . II . Applications
In this paper, the frontier hybrid orbitals (FBO's) of a series of octahedral ML5 fragments are used to discuss the electronic structure and the chemical bond of these fragments and the molecules built of these ML5 fragments. The bond orbitals which are chosen as the linear combination of the frontier hybrid orbitals . of fragments are calculated and explain the electronic structure and propert...
متن کاملIonic liquids in tribology.
Current research on room-temperature ionic liquids as lubricants is described. Ionic liquids possess excellent properties such as non-volatility, non-flammability, and thermo-oxidative stability. The potential use of ionic liquids as lubricants was first proposed in 2001 and approximately 70 articles pertaining to fundamental research on ionic liquids have been published through May 2009. A lar...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: npj Computational Materials
سال: 2020
ISSN: 2057-3960
DOI: 10.1038/s41524-020-00413-4