Zobrazeno 1 - 10
of 712
pro vyhledávání: '"Modern valence bond theory"'
Autor:
Ningshe Zhao
Publikováno v:
Complexity, Vol 2020 (2020)
Based on the Valence Bond theory, an attempt is proposed to the complex network. The principle of chemical bonding of the basic particles that make up the substance creates a metaphor between the formation of social networks. By analyzing the integra
Autor:
David L. Cooper, Peter B. Karadakov
Publikováno v:
COMPUTATIONAL AND THEORETICAL CHEMISTRY
The feasibilities and electronic structures of five ten- π -electron fused conjugated molecules involving cyclopropenyl rings are explored using second-order Moller-Plesset perturbation theory (MP2), spin-coupled (SC) and complete-active-space self-
Autor:
Alexander F. Sax
Publikováno v:
Computational and Theoretical Chemistry. 1116:117-133
When orthogonal orbitals are used to construct configuration state functions (CSF) the latter are orthogonal to each other. Such CSFs are either neutral or ionic, they never change their character along a reaction path. This is in contrast to convent
Autor:
Haomin Chen, Stefan Adams
Publikováno v:
IUCrJ, Vol 4, Iss 5, Pp 614-625 (2017)
IUCrJ
IUCrJ
Consistent sets of bond-valence parameters comprising 706 types of cation–anion pairs are derived and evaluated with respect to the impact of variable bond softness b, the first coordination shell convention and an unbiased determination of the cat
Publikováno v:
Computational and Theoretical Chemistry. 1116:234-241
Ab initio classical valence bond theory in terms of localized orbitals has several advantages over electronic structure methods based on canonical delocalized Hartree-Fock molecular orbitals, with two key distinctions being greater applicability to i
Publikováno v:
Journal of Chemical Theory and Computation. 13:4063-4078
We introduce the atomic valence active space (AVAS), a simple and well-defined automated technique for constructing active orbital spaces for use in multi-configuration and multireference (MR) electronic structure calculations. Concretely, the techni
Publikováno v:
The Journal of Physical Chemistry A. 121:5190-5195
Bond dissociation energies and resonance energies for HnA–BHm molecules (A, B = H, C, N, O, F, Cl, Li, and Na) have been determined in order to re-evaluate the concept of electronegativity in the context of modern valence bond theory. Following Pau
Publikováno v:
Journal of Chemical Theory and Computation. 13:627-634
In this work, a valence bond type multireference density functional theory (MRDFT) method, called the Hamiltonian matrix correction based density functional valence bond method (hc-DFVB), is presented. In hc-DFVB, the static electronic correlation is
Autor:
Anton Yu. Teterin, Yury A. Teterin, Dmitry N. Suglobov, Vladimir G. Petrov, Stepan N. Kalmykov, Kirill E. Ivanov, Mikhail V. Ryzhkov, Konstantin I. Maslakov
Publikováno v:
Nuclear Technology and Radiation Protection, Vol 32, Iss 1, Pp 1-9 (2017)
X-ray photoelectron spectral analysis of dicaesiumtetrachlorodioxoplutonate (Cs2PuO2Cl4) single crystal was done in the binding energy range 0-~35 eV on the basis of binding energies and structure of the core electronic shells (~35 eV-1250 eV), as we
Publikováno v:
American Mineralogist. 101:1862-1872
Here we test the concept that a potential energy model (force field) based on an expansion of the bond-valence model can use molecular geometry to make a reasonable prediction of the thermodynamic energy. The backbone of the model is a non-standard c