Electronic structure configuration

Electronic structure (configuration) A shorthand method of describing the arrangement of electrons within the energy levels of an atom. 

Block The table divides naturally into s, p, d and /blocks according to the outer electron structure configurations, 5 andp blocks form the main groups, the d block the transition elements, and the / block the lanthanides and actinides. 

The large-D model can be used to describe symmetry breaking of electronic structure configurations. In order to study critical phenomena and phase transitions one quite often has to rely on solvable models. Recently, with Pablo Serra, we have... 

In the most connnonly employed mean-field models [25] of electronic structure theory, the configuration specified for study plays a central role in defining the mean-field potential. For example, the mean-field... 

To improve upon die mean-field picture of electronic structure, one must move beyond the singleconfiguration approximation. It is essential to do so to achieve higher accuracy, but it is also important to do so to achieve a conceptually correct view of the chemical electronic structure. Although the picture of configurations in which A electrons occupy A spin orbitals may be familiar and usefiil for systematizing the electronic states of atoms and molecules, these constructs are approximations to the true states of the system. They were introduced when the mean-field approximation was made, and neither orbitals nor configurations can be claimed to describe the proper eigenstates T, . It is thus inconsistent to insist that the carbon atom... 

The conceptually simplest approach to solve for the -matrix elements is to require the wavefimction to have the fonn of equation (B3.4.4). supplemented by a bound function which vanishes in the asymptote [32, 33, 34 and 35] This approach is analogous to the fiill configuration-mteraction (Cl) expansion in electronic structure calculations, except that now one is expanding the nuclear wavefimction. While successfiti for intennediate size problems, the resulting matrices are not very sparse because of the use of multiple coordinate systems, so that this type of method is prohibitively expensive for diatom-diatom reactions at high energies. 

The wave function for the elechonic structure can in principle be any of the constructions employed in electronic structure theoiy. The prefened choice in this context is a wave funchons that can be classified as single and multi-configurational, and for the latter type only complete active space (CAS) wave... 

To provide further insight why the SCF mean-field model in electronic structure theory is of limited accuracy, it can be noted that the average value of the kinetic energy plus the attraction to the Be nucleus plus the SCF interaction potential for one of the 2s orbitals of Be with the three remaining electrons in the s 2s configuration is ... 

As proven in Chapter 13.Ill, this two-configuration description of Be s electronic structure is equivalent to a description is which two electrons reside in the Is orbital (with opposite, a and (3 spins) while the other pair reside in 2s-2p hybrid orbitals (more correctly, polarized orbitals) in a manner that instantaneously correlates their motions ... 

It seems now established by NMR spectroscopic investigations that a change can take place in electronic structures and atomic configuration of the dyes depending on the polarity of the solvent. Parameters describing the transition from one single bond to more double bond character vary according to the nature of the solvent (107). 

Atextbook describing the theory associated with calculations of the electronic structure of molecular systems. While the book focuses on ab initio calculations, much of the information is also relevant to semi-empirical methods. The sections on the Hartree-Fock and Configuration Interactions methods, in particular, apply to HyperChem. The self-paced exercises are useful for the beginning computational chemist. 

In the RISM-SCF theory, the statistical solvent distribution around the solute is determined by the electronic structure of the solute, whereas the electronic strucmre of the solute is influenced by the surrounding solvent distribution. Therefore, the ab initio MO calculation and the RISM equation must be solved in a self-consistent manner. It is noted that SCF (self-consistent field) applies not only to the electronic structure calculation but to the whole system, e.g., a self-consistent treatment of electronic structure and solvent distribution. The MO part of the method can be readily extended to the more sophisticated levels beyond Hartree-Fock (HF), such as configuration interaction (Cl) and coupled cluster (CC). 

In order to examine the electronic structures of CNT it is necessary to first define the classification of structural configurations of CNT. The configuration of a CNT is constructed by enrolling a graphite sheet as illustrated in Fig. 1. That is. 

Right after the discovery of MWCNT [4] several reports on the electronic structures of CNT were almost immediately reported based on rather simple tight-binding method or its equivalent [1-3,5,6]. The most interesting and important features therein [1-3] were that CNT will become either metallic or semiconductive depending on the configuration of CNT, that is. 

It can now be seen that there is a direct and simple correspondence between this description of electronic structure and the form of the periodic table. Hydrogen, with 1 proton and 1 electron, is the first element, and, in the ground state (i.e. the state of lowest energy) it has the electronic configuration ls with zero orbital angular momentum. Helium, 2 = 2, has the configuration Is, and this completes the first period since no... 

In so far as the chemical (and physical) properties of an element derive from its electronic configuration, and especially the configuration of its least tightly bound electrons, it follows that chemical periodicity and the form of the periodic table can be elegantly interpreted in terms of electronic structure. 

For the electronic structure calculations in a disordered system, f is chosen to be the Green function (zI-H( n )) where H is the Hamiltonian of the system and n are the random site occupation variables. According to ASF configuration averaged density of states (DOS) is given by ... 

As is well recognized, various macroscopic properties such as mechanical properties are controlled by microstructure, and the stability of a phase which consists of each microstructure is essentially the subject of electronic structure calculation and statistical mechanics of atomic configuration. The main subject focused in this article is configurational thermodynamics and kinetics in the atomic level, but we start with a brief review of the stability of microstructure, which also poses the configurational problem in the different hierarchy of scale. 

After we obtained the self-consistent electronic structure of the magnetic multilayers we calculated the non-local conductivity by evaluating the quantum mechanical linear response of the current to the electric field using an approach developed by Kubo and Greenwood. In this approach the conductivity is obtained from a configurational average of two one-electron Green functions ... 

All ab initio applications of multiple scattering theory in dilute substitutional alloys rely on the one-to-one correspondence configuration. This holds both for the calculation of transition probabilities [7], represented by Eq. (7), and the electronic structure [8], represented by the Green s function equation [9]... 

An atom consists of a positively charged nucleus surrounded by one or more negatively charged electrons. The electronic structure of an atom can be described by a quantum mechanical wave equation, in which electrons are considered to occupy orbitals around the nucleus. Different orbitals have different energy levels and different shapes. For example, s orbitals are spherical and p orbitals are dumbbell-shaped. The ground-state electron configuration of an... 

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