A chemist's guide to valence bond theory
نویسنده
چکیده
منابع مشابه
Bond order and valence indices: A personal account
The paper accounts for the author's activity in developing bond order and valence indices since the early 80s. These indices represent an important conceptual link between the physical description of molecules as systems of electrons and nuclei and the chemical picture of molecules consisting of atoms kept together by bonds. They are also useful for a systematization and interpretation of the r...
متن کاملEssay Valence Bond Theory for Chemical Dynamics
This essay provides a perspective on several issues in valence bond theory: the physical significance of semilocal bonding orbitals, the capability of valence bond concepts to explain systems with multireferences character, the use of valence bond theory to provide analytical representations of potential energy surfaces for chemical dynamics by the method of semiempirical valence bond potential...
متن کاملBrønsted acidity of protic ionic liquids: a modern ab initio valence bond theory perspective.
Room temperature ionic liquids (ILs), especially protic ionic liquids (PILs), are used in many areas of the chemical sciences. Ionicity, the extent of proton transfer, is a key parameter which determines many physicochemical properties and in turn the suitability of PILs for various applications. The spectrum of computational chemistry techniques applied to investigate ionic liquids includes cl...
متن کاملChapter 9 SIMULATION OF CHEMICAL REACTIONS IN SOLUTION USING AN AB INITIO MOLECULAR ORBITAL-VALENCE BOND MODEL
A mixed molecular orbital and valence bond (MOVB) method has been developed and applied to chemical reactions. In the MOVB method, a diabatic or valence bond (VB) state is defined with a block-localized wave function (BLW). Consequently, the adiabatic state can be described by the superposition of a set of critical adiabatic states. Test cases indicate the method is a viable alternative to the ...
متن کاملTheory of Valence-bond Lattice on Spin Lattices*
Quantum spin-lattice systems in low dimensions exhibit a variety of interesting zero-temperature phases, some of which show non-classical (i.e., non-magnetic) long-range orders, such as dimer or trimer valence-bond order. These symmetry-breaking systems with localized valence bonds are referred to as valence-bond lattices (VBL) in this article. A review of our systematic microscopic formalism b...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- Journal of Computational Chemistry
دوره 30 شماره
صفحات -
تاریخ انتشار 2009