Related papers: Empirical LCAO parameters for $\pi$ molecular orbi…
Adiabatic potential energy curves of the $^1\Sigma^+$ and $^1\Pi$ states of the LiH molecule have been calculated. They correlate asymptotically to atomic states, like 2s+1s, 2p+1s, 3s+1s, 3p+1s, 3d+1s, 4s+1s, 4p+1s and 4d+1s. Very good…
We study parameter estimation with post-Newtonian (PN) gravitational waveforms for the quasi-circular, adiabatic inspiral of spinning binary compact objects. The performance of amplitude-corrected waveforms is compared with that of the more…
For the design and optimization of CO2 recovery from alcoholic fermentation processes by distillation, models for vapor-liquid equilibria (VLE) are needed. Two such thermodynamic models, the Peng-Robinson equation of state (EOS) and a model…
The H\'{e}non-Heiles potential is undoubtedly one of the most simple, classical and characteristic Hamiltonian systems. The aim of this work is to reveal the influence of the value of the total orbital energy, which is the only parameter of…
The {\pi}-{\pi} interactions between organic molecules are among the most important parameters for optimizing the transport and optical properties of organic transistors, light-emitting diodes, and (bio-) molecular devices. Despite…
We present a comprehensive analysis of the electromagnetic form factors of the nucleon from a lattice simulation with two flavors of dynamical O(a)-improved Wilson fermions. A key feature of our calculation is that we make use of an…
The dependence of the energies and orbital structure of local states in the CuO monolayer on intra- and interatomic Coulomb interactions on copper and oxygen orbitals is studied. The electronic system is described within the eight-band p-d…
We analyze the electronic structure of group II-VI semiconductors obtained within LMTO approach in order to arrive at a realistic and minimal tight binding model, parameterized to provide an accurate description of both valence and…
We employ a first-principles lattice-gas Hamiltonian (LGH) approach to determine the lateral interactions between O atoms adsorbed on the Pd(100) surface. With these interactions we obtain an ordering behavior at low coverage that is in…
A thorough consideration of the relation between the lattice parameters of 185 binary and ternary spinel compounds, on one side, and ionic radii and electronegativities of the constituting ions, on the other side, allowed for establishing a…
A review of methods for finding general expressions for matrix elements (non-diagonal with respect to configurations included) of any one- and two-particle operator for an arbitrary number of shells in an atomic configuration is given.…
We present a quantum mechanical study of the diatomic hydrogen $H(^{2}S)$ and oxygen $O(^{3}P)$ collision and energy transfer for its four molecular symmetry $(X^{2}\Pi, ^{2}\Sigma^{-}, ^{4}\Pi, ^{4}\Sigma^{-})$, which is important for the…
We discuss the influence of periodic orbits on the dissociation of a model diatomic molecule driven by a strong bichromatic laser fields. Through the stability of periodic orbits we analyze the dissociation probability when parameters like…
Spatially localized one-electron orbitals, orthogonal and nonorthogonal, are widely used in electronic structure theory to describe chemical bonding and speed up calculations. In order to avoid linear dependencies of localized orbitals, the…
Harrison's tight-binding theory provides an excellent qualitative description of the electronic structure of the elements across the periodic table. However, the resulting band structures are in significant disagreement with those found by…
We analyze two-particle binding factors of H2, LiH, and HeH+ molecules/ions with the help of our original exact diagonalization ab intio (EDABI) approach. The interelectronic correlations are taken into account rigorously within the second…
Based on first-principles calculations we revealed fundamental properties of infinite and finite size monatomic chains of carbon atoms in equilibrium and under an applied strain. Distributions of bond lengths and magnetic moments at atomic…
The spatial distribution of the chemical reservoirs in protoplanetary disks is key to elucidate the composition of planets, especially habitable ones. However, the partitioning of the main elements among the refractory and volatile phases…
We explore the impact of optimizations of the single-particle basis on the convergence behavior and robustness of ab initio no-core shell model calculations. Our focus is on novel basis sets defined by the natural orbitals of a correlated…
Transition metal-phtahalocyanine(Pc) compound, TPP[Fe(Pc)(CN)$_2$]$_2$, which is one of molecular conductors of charge transfer type with 3/4-filled conduction band consisting of LUMO of Pc molecules, shows characteristic features in…