A quantum chemical definition of electron–nucleus correlation
نویسندگان
چکیده
منابع مشابه
Conventional Quantum Chemical Correlation Energy versus Density - Functional Correlation Energy
We analyze the difference between the correlation energy as defined within the conventional quantum chemistry framework and its namesake in density-functional theory. Both quantities are rigorously defined concepts; one finds that E QC c ≥ E DF T c. We give numerical and analytical arguments suggesting that the numerical difference between the two rigorous quantities is small. Finally, approxim...
متن کاملA QUANTUM CHEMICAL STUDY OF THE CONFORMATION OF ALINIDINE A NEW ANTIARRHYTHMIC AGENT
The conformation of alinidine a new and specific bradycardic agent was studied using MNDO method. It has been found that the rotation of both phenyl and imidazoline ring of this compound is restricted. Of two possible isomers of irnidazoline ring, the one with NH in the cis position to allyl side chain is slightly more stable. On the other hand, the allyl group can rotate freely and at leas...
متن کاملmesuring the staff technology readiness, the case of a multi national chemical company operating in iran
چکیده ندارد.
15 صفحه اولCorrelation Analysis of Chemical Bonds (CACB) II: Quantum Mechanical Operators for Classical Chemical Concepts
We apply correlation analysis of chemical bonds (CACB) to simple organic reaction paths. CACB, an operatorbased formalism for analyzing the electronic structure for molecule, clarifies how bond exchange processes relate to changes in covalent bond orders and bond interaction coefficients. For single bond-exchange processes, the bonds correlation typically is negative for interchanging bonds. Fo...
متن کاملTowards a Definition of Quantum Integrability
We briefly review the most relevant aspects of complete integrability for classical systems and identify those aspects which should be present in a definition of quantum integrability. We show that a naive extension of classical concepts to the quantum framework would not work because all infinite dimensional Hilbert spaces are unitarily isomorphic and, as a consequence, it would not be easy to...
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: Theoretical Chemistry Accounts
سال: 2017
ISSN: 1432-881X,1432-2234
DOI: 10.1007/s00214-017-2081-3