Search results for "ORBIT"

Ab Initio Methods for Excited States

2005

This chapter focuses mainly on the performance of ab initio methods for the description of spectroscopic molecular properties of compounds. Most of the quantum-chemical methods developed up to date are based on the concept of the one-electron wave function. The electronic states of a system with N electrons are described by a double expansion. Molecular orbitals (MOs) are one-electron wave functions expressed as linear combinations of a known one-electron basis set (K) and the N electron wave function is formulated in a many-electron basis set formed by determinants (or linear combination of them to form spin-adapted wave functions), built as normalized antisymmetric products of MOs. Accord…

Ab initio molecular orbital study of SenS4−nN4 (n = 0−4)

1995

Abstract We report an ab initio study of Se n S 4− n N 4 ( n = 0−4). The full geometry optimization for each molecule was performed at the Hartree-Fock level of theory involving the MIDI-4 ∗ basis sets for atomic orbitals. The correction for electron correlation was carried out for optimized geometries by utilizing the second-order Moller-Plesset (MP2) perturbation theory. The fundamental vibrations calculated for all molecular species verified that all molecules lie at the local minima. All molecules showed cage structures similar to those observed experimentally for S 4 N 4 and Se 4 N 4 . The calculated bond parameters of S 4 N 4 and Se 4 N 4 were in good agreement with the experimental v…

Quantitative prediction of gas-phase F19 nuclear magnetic shielding constants

2008

Benchmark calculations of (19)F nuclear magnetic shielding constants are presented for a set of 28 molecules. Near-quantitative accuracy (ca. 2 ppm deviation from experiment) is achieved if (1) electron correlation is adequately treated by employing the coupled-cluster singles and doubles (CCSD) model augmented by a perturbative correction for triple excitations [CCSD(T)], (2) large (uncontracted) basis sets are used, (3) gauge-including atomic orbitals are used to ensure gauge-origin independence, (4) calculations are performed at accurate equilibrium geometries [obtained from CCSD(T)/cc-pVTZ calculations correlating all electrons], and (5) vibrational averaging and temperature corrections…

A two-scale approach to electron correlation in multiconfigurational perturbation theory.

2014

We present a new approach for the calculation of dynamic electron correlation effects in large molecular systems using multiconfigurational second-order perturbation theory (CASPT2). The method is restricted to cases where partitioning of the molecular system into an active site and an environment is meaningful. Only dynamic correlation effects derived from orbitals extending over the active site are included at the CASPT2 level of theory, whereas the correlation effects of the environment are retrieved at lower computational costs. For sufficiently large systems, the small errors introduced by this approximation are contrasted by the substantial savings in both storage and computational de…

First Principles Calculations of Atomic and Electronic Structure of Ti3+Al- and Ti2+Al-Doped YAlO3

2021

M.G.B. appreciates support from the Chongqing Recruitment Program for 100 Overseas Innovative Talents (grant no. 2015013), the Program for the Foreign Experts (grant no. W2017011), Wenfeng High-end Talents Project (grant no. W2016-01) offered by the Chongqing University of Posts and Telecommunications (CQUPT), Estonian Research Council grant PUT PRG111, European Regional Development Fund (TK141), and NCN project 2018/31/B/ST4/00924. This study was supported by a grant from Latvian Research Council No. LZP-2018/1-0214 (for AIP). Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Program H202…

Electric control of the spin Hall effect by intervalley transitions

2013

Controlling spin-related material properties by electronic means is a key step towards future spintronic technologies. The spin Hall effect (SHE) has become increasingly important for generating, detecting and using spin currents, but its strength-quantified in terms of the SHE angle-is ultimately fixed by the magnitude of the spin-orbit coupling (SOC) present for any given material system. However, if the electrons generating the SHE can be controlled by populating different areas (valleys) of the electronic structure with different SOC characteristic the SHE angle can be tuned directly within a single sample. Here we report the manipulation of the SHE in bulk GaAs at room temperature by m…

High order normal form construction near the elliptic orbit of the Sitnikov problem

2011

We consider the Sitnikov problem; from the equations of motion we derive the approximate Hamiltonian flow. Then, we introduce suitable action–angle variables in order to construct a high order normal form of the Hamiltonian. We introduce Birkhoff Cartesian coordinates near the elliptic orbit and we analyze the behavior of the remainder of the normal form. Finally, we derive a kind of local stability estimate in the vicinity of the periodic orbit for exponentially long times using the normal form up to 40th order in Cartesian coordinates.

2017

AbstractThe control of spins and spin to charge conversion in organics requires understanding the molecular spin-orbit coupling (SOC), and a means to tune its strength. However, quantifying SOC strengths indirectly through spin relaxation effects has proven difficult due to competing relaxation mechanisms. Here we present a systematic study of the g-tensor shift in molecular semiconductors and link it directly to the SOC strength in a series of high-mobility molecular semiconductors with strong potential for future devices. The results demonstrate a rich variability of the molecular g-shifts with the effective SOC, depending on subtle aspects of molecular composition and structure. We corre…

Rendezvous Guidance Trajectories via Multiple-Subarc Sequential Gradient-Restoration Algorithm

2009

We consider the three-dimensional rendezvous between a target spacecraft in a circular orbit and a chaser spacecraft with an initial separation distance and an initial separation velocity. We assume that the chaser spacecraft has variable mass and that its trajectory is governed by three controls, one determining the thrust magnitude and two determining the thrust direction. We employ the Clohessy–Wiltshire equations, describing the relative motion of the chaser vis-a-vis the target, and the multiple-subarc sequential gradient-restoration algorithm to produce first optimal trajectories and then guidance trajectories for the following problems: P1—minimum time, fuel free; P2—minimum fuel, ti…

Soft switched interleaved boost converters used as high-power battery discharge regulator for space power systems

2004

In the following years the telecommunication satellites will have a much greater power demand than nowadays. One reason for this is that the geostationary orbit required by this kind of satellites is becoming too crowded. Probably power levels of l0 kW to l00 kW will be the standard and with life duration of 25 years. It is not possible to keep 0.5 kW modules with more than 100 in parallel and therefore higher power modules (5 kW) must be used. A higher bus voltage seems also necessary and keeping a safety limit of 150 V, any voltage below it and above 100 V could meet the needs. In this paper we will propose a topology that fits the application: two soft switched interleaved boost converte…