نتایج جستجو برای: valence bond theory

تعداد نتایج: 859522  

Journal: :Journal of Computational Chemistry 2009
F. Matthias Bickelhaupt

2001
Jorge Morales

We explore the relationship between grand canonical (GC) ensemble and charge equilibration (CE), also known as electronegativity equalization, theories for describing charge flow in molecules. We introduce a new unifying approach to classical charge transfer theories based on valence bond (VB) theory and the maximum entropy (ME) method, which we call MEVB. We show how MEVB reduces to GC and CE ...

Journal: :Journal of computational chemistry 2007
Philippe C. Hiberty Sason Shaik

Starting from the 1980s and onwards, Valence Bond theory has been enjoying renaissance that is characterized by the development of a growing number of ab initio methods, and by many applications to chemical reactivity and to the central paradigms of chemistry. Owing the increase of computational power of modern computers and to significant advances in the methodology, valence bond theory begins...

Journal: :Physical review 2022

We develop a quantum spin liquid theory for magnets with easy-plane ferromagnetic exchange. These strongly entangled states are obtained by dimer coverings of 2D lattices triplet $S = 1, m_z 0$ bonds, forming resonating valence bond (tRVB) state. discuss the conditions and procedure to transfer well-known results from conventional singlet tRVB. Additionally, we present mean field theories Abrik...

Journal: :Computational and Theoretical Chemistry 2015

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