Search results for "Electronic energy"
showing 5 items of 5 documents
Depth profiles of aggregate centers and nanodefects in LiF crystals irradiated with 34 MeV 84Kr, 56 MeV 40Ar and 12 MeV 12C ions
2018
I. Manika, J. Maniks and R. Zabels acknowledge the national project IMIS2. A. Dauletbekova, A. Akilbekov, M. Zdorovets and A. Seitbayev acknowledge the GF AP05134257of Ministry of Education and Science the Republic of Kazakhstan.
The Ground State Electronic Energy of Benzene.
2020
We report on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground state energy of the benzene molecule in a standard correlation-consistent basis set of double-$\zeta$ quality. As a broad international endeavour, our suite of wave function-based correlation methods collectively represents a diverse view of the high-accuracy repertoire offered by modern electronic structure theory. In our assessment, the evaluated high-level methods are all found to qualitatively agree on a final correlation energy, with most methods yielding an estimate of the FCI value around $-863$ m$E_{\text{H}}$. However, we find the root-mean-square devia…
Diagram technique for nonorthogonal electron group functions. II. Reduced density matrices and total energy
1992
In part I, both the arrow diagram (AD) and expanded AD decompositions of the antisymmetrization operator A for an N‐electron system with wave function represented by the product of mutually nonorthogonal group functions have been considered. Based on them, new diagrams for decompositions of normalization and overlap integrals, reduced density matrices, as well as for total electronic energy of the system are proposed and discussed in detail in the present part. The rules for evaluation of the contribution of each diagram in the form of an analytical expression are obtained. Both the strong and p‐orthogonality approximations are discussed.
Electronic hamiltonian of diatomic molecules in the basis of coupled momenta eigenfunctions
1992
A systematic procedure has been developed to construct an electronic energy matrix for diatomics in the basis of antisymmetrized products of atomic wave functions represented as linear combinations of coupled momenta eigenfunctions. The exchange matrix element is expanded in powers of electronic interchange between atoms. General expressions of many-electron angular coefficients have been obtained for all types of products of one- and two-electron and overlap integrals in energy matrix elements. © 1992 John Wiley & Sons, Inc.
From planar to nonplanar cyclotriphosphazenes
2008
Abstract A possible existence of planar (PNX 2 ) 3 cyclotriphosphazene, where X = H, F, Cl and Br, or nonplanar (PXNX) 3 was studied at the B3LYP/6-311++G ∗∗ and MP2/6-311++G ∗∗ level of calculations. A linear correlation of total electronic energy difference (Δ E = E nonplanar − E planar ) on electronegativity of the X substituent was observed. The more stable nonplanar form was predicted (Δ E = −43.49 kcal/mol) only in case of X = H. The remaining planar halogenocyclotriphosphazenes are more stable, in agreement with a few available experimental data.