Quantum number transfer and overlap calculations
نویسندگان
چکیده
منابع مشابه
Investigating the resonance energy and charge transfer in the clonidine and c60-clonidine-fullerene carriers with quantum chemistry calculations
Clonidine has two aromatic rings in which halogens are attached to one ring in this study, both in drug state and in fullerene nanostructure, and by changing the type of halogen at the * HF / 6-31G level and in The gas phase was first optimized and then the NBO calculations were performed. The results obtained in N61, N63 and N5, N3 indicate the highest rhizanese energy and load transfer that, ...
متن کاملOverlap number of graphs
An overlap representation of a graph G assigns sets to vertices so that vertices are adjacent if and only if their assigned sets intersect with neither containing the other. The overlap number φ(G) (introduced by Rosgen) is the minimum size of the union of the sets in such a representation. We prove the following: (1) An optimal overlap representation of a tree can be produced in linear time, a...
متن کاملQuantum Mechanics, Dimensionality, and Overlap
There is widespread disagreement over the dimensionality of space according to quantum mechanics: is it three-dimensional or is it 3N-dimensional where N is the number of elementary particles? Three primary solutions have been defended in the literature. A popular view treats fundamental quantum objects as distributions in a 3N-dimensional space. Another view expands the fundamental ontology to...
متن کاملOverlap Barrier Calculations for Spin Glasses
A novel method for numerical numerical spin glass investigations is described: Simulations of two replica at fixed temperature, weighted such that a broad distribution of the Parisi overlap parameter q is achieved. Canonical expectation values for the entire q-range (multi-overlap) follow by re-weighting and allow a calculation of spin glass tunneling barriers.
متن کاملHigh-Level Quantum Chemical Calculations of Ozone-Water Complexes
The structural and energetic characteristics of O3–H2O complexes have been investigated by means of B3LYP, MP2, MP4(SDTQ), CCSD(T) and QCISD(T) methods in conjunction with the AUG-cc-pVDZ and AUG-cc-pVTZ basis sets. Six conformers were found for the O3–H2O complex. Two different intermolecular interactions were expected to participate in the formation of complexes, namely conventional O∙∙∙H hyd...
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: Nuclear Physics B
سال: 1975
ISSN: 0550-3213
DOI: 10.1016/0550-3213(75)90183-2