scholarly journals Método de cálculo de hibridização cúbica d3fsp3

1993 ◽  
Vol 15 (15) ◽  
pp. 63
Author(s):  
Ilzemaro Schneider
Keyword(s):  
Hybrid Structure ◽  
Wave Functions ◽  
High Symmetry ◽  
Atomic Orbitals ◽  
Hybrid Orbitals

The author obtained the equations of wave functions to the cubic hybridization (d3fsp3) by using no habitual matematic calculations.It's bases only on the aplication of the usually regels of Quantun Mecanics envolving the Principle of hybrid orbitals construction. Which is possible because the high symmetry (Oh) of this hybridization and because all atomic orbitals envolved are equidistand from the center of the hybrid structure proposed.

Use of Distorted Atomic Orbitals in Molecular Wave Functions

1961 ◽  
Vol 35 (3) ◽  
pp. 1147-1148 ◽  
Author(s):  
R. L. Miller ◽  
Peter G. Lykos
Keyword(s):  
Wave Functions ◽  
Atomic Orbitals

scholarly journals Calculation of One-Electron Wave Functions and Energy Levels of N-Butane Molecule on the Basis of Slater Atomic Orbitals

2021 ◽  
Vol 75 (3) ◽  
pp. 229-233
Author(s):  
Faig Pashaev ◽  
Arzuman Gasanov ◽  
Musaver Musaev ◽  
Ibrahim Abbasov
Keyword(s):  
Group Theory ◽  
Energy Levels ◽  
Wave Functions ◽  
Electron Wave ◽  
Hamilton Operator ◽  
Atomic Orbitals ◽  
Symmetry Properties ◽  
Symmetry Transformations ◽  
Space Symmetry ◽  
Polyatomic Systems

Abstract It is known that the application of the group theory greatly simplifies the problems of polyatomic systems possessing to any space symmetry. The symmetry properties of such systems are their most important characteristics. In such systems, the Hamilton operator is invariant under unitary symmetry transformations and rearrangements of identical particles in the coordinate system. This allows to obtain information about the character of one-electron wave functions — molecular orbitals — the considered system, i.e. to symmetrise the original wave functions without solving the Schrödinger equation.

scholarly journals Hybrid Atomic Orbitals in Organic Chemistry. Part 2: Critique of Practical Aspects

2019 ◽  
Author(s):  
Guy Lamoureux ◽  
J. F. Ogilvie
Keyword(s):  
Organic Chemistry ◽  
Molecular Structure ◽  
Critical Survey ◽  
Atomic Orbitals ◽  
Hybrid Orbitals

The importance of hybrid atomic orbitals, in both general and organic chemistry, is reviewed. Every contemporary textbook of organic chemistry introduces the sp3, sp2, sp model, but the suitability of these hybrid orbitals for use in the teaching of molecular structure has been increasingly questioned. Based on a critical survey of the literature, we submit seven practical criteria that deprecate the use of hybrid orbitals in a pedagogical context. We suggest how the teaching of organic chemistry without hybrid orbitals will provide students with an enhanced education.

scholarly journals Wave functions for high-symmetry, thin microstrip antennas, and two-dimensional quantum boxes

2021 ◽  
Vol 104 (6) ◽  
Author(s):  
Joseph R. Rain ◽  
PeiYu Cai ◽  
Alexander Baekey ◽  
Matthew A. Reinhard ◽  
Roman I. Vasquez ◽  
...  
Keyword(s):  
Microstrip Antennas ◽  
Wave Functions ◽  
High Symmetry ◽  
Two Dimensional

A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. II. Strongly Correlated MCSCF Wave Functions

2015 ◽  
Vol 119 (41) ◽  
pp. 10360-10367 ◽  
Author(s):  
Aaron C. West ◽  
Michael W. Schmidt ◽  
Mark S. Gordon ◽  
Klaus Ruedenberg
Keyword(s):  
Comprehensive Analysis ◽  
Wave Functions ◽  
Strongly Correlated ◽  
Atomic Orbitals

Silicon and Germanium Network Polyhedra viewed from Soft X-ray Spectroscopy

2007 ◽  
Vol 1044 ◽  
Author(s):  
Jun Tang ◽  
Takeshi Rachi ◽  
Marcos A Avila ◽  
Toshiro Takabatake ◽  
FagZhum Guo ◽  
...  
Keyword(s):  
Valence Band ◽  
Photoelectron Spectroscopy ◽  
High Performance ◽  
Theoretical Calculations ◽  
High Energy ◽  
Wave Functions ◽  
X Ray ◽  
Atomic Orbitals ◽  
Energy Facility ◽  
Silicon And Germanium

AbstractThe electronic states of Ba8Ga16Ge30 and Sr8Ga16Ge30 are studied by soft x-ray photoelectron spectroscopy (XPS) at a high-energy facility. In Ba8Ga16Ge30, three bands are resolved in the valence band region. Resonance experiments together with theoretical calculations show that the three band structures in the valence band are mainly constructed by the Ge/Ga 4s and 4p wave functions with little contributions of Ba 5s, 5p and 5d. The valence band of Sr8Ga16Ge30 shows a similar feature to that of Ba8Ga16Ge30. It is clearly shown that the atomic orbitals of Ba and Sr make little hybridization with the orbitals made by the framework polyhedra. This provides the understanding of the thermoelectricity in clathrates, and assists the design in high performance thermoelectric materials in this family.

scholarly journals Filling-enforced quantum band insulators in spin-orbit coupled crystals

2016 ◽  
Vol 2 (4) ◽  
pp. e1501782 ◽  
Author(s):  
Hoi Chun Po ◽  
Haruki Watanabe ◽  
Michael P. Zaletel ◽  
Ashvin Vishwanath
Keyword(s):  
Tight Binding ◽  
Surface States ◽  
Wave Functions ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Body Centered Cubic ◽  
Cubic Crystals ◽  
Atomic Orbitals ◽  
Theoretical Discovery ◽  
Classical Picture

An early triumph of quantum mechanics was the explanation of metallic and insulating behavior based on the filling of electronic bands. A complementary, classical picture of insulators depicts electrons as occupying localized and symmetric Wannier orbitals that resemble atomic orbitals. We report the theoretical discovery of band insulators for which electron filling forbids such an atomic description. We refer to them as filling-enforced quantum band insulators (feQBIs) because their wave functions are associated with an essential degree of quantum entanglement. Like topological insulators, which also do not admit an atomic description, feQBIs need spin-orbit coupling for their realization. However, they do not necessarily support gapless surface states. Instead, the band topology is reflected in the insulating behavior at an unconventional filling. We present tight binding models of feQBIs and show that they only occur in certain nonsymmorphic, body-centered cubic crystals.

Electrical polarizability as a criterion for molecular wave functions

1953 ◽  
Vol 216 (1127) ◽  
pp. 477-492 ◽  
Keyword(s):  
Electron Correlation ◽  
Nitrogen Molecule ◽  
Wave Functions ◽  
Atomic Orbitals ◽  
Self Consistent ◽  
Full Discussion ◽  
Consistent Method ◽  
Homonuclear Diatomic Molecules ◽  
Longitudinal Extension ◽  
Made In

A method is developed for obtaining the wave functions of homonuclear diatomic molecules. The method is a 'self-consistent’ one, since successive adjustments are made to the parameters in the wave function, making the calculated values of the electrical polarizability converge to the experimental ones. A preliminary discussion analyzes the influence of electron correlation and hybridization on polarizability, and the method is briefly applied to H + 2 and H 2 , during which rules are found for using the self-consistent method. The major part of the paper is devoted to the study of the nitrogen molecule. The filled orbitals are represented by an orthonormal set which is constructed using the Schmidt process. The latter process enables much reduction to be made in the numerical computation. A full discussion is given of the various wave functions, most attention being given to the completely antisymmetric one. The π bonds in N 2 are shown to have too great a longitudinal extension at large distances from the centre of the molecule, and this is empirically corrected by bringing closer together the atomic orbitals out of which the π bonds are made. Finally, the degrees of hybridization in the orbitals are given, and also the contributions which each orbital makes to the polarizability of the molecule.

ACCURATE ANALYTICAL SELF-CONSISTENT-FIELD (SCF) HARTREE–FOCK (H–F) WAVE FUNCTIONS FOR SECOND-ROW ATOMS

1966 ◽  
Vol 44 (12) ◽  
pp. 3121-3129 ◽  
Author(s):  
Gulzari L. Malli
Keyword(s):  
Wave Functions ◽  
Atomic Systems ◽  
Atomic Orbitals ◽  
Hartree Fock ◽  
Consistent Field ◽  
Shielding Constants ◽  
Self Consistent Field ◽  
F Wave ◽  
Expansion Coefficients ◽  
Orbital Exponents

Analytical H–F SCF wave functions have been calculated for the second-row atoms in their ground and lowest excited states. Expectation values for the various one-electron operators evaluated by using these wave functions are also presented. Tables of the basis-function orbital exponents, expansion coefficients, and the orbital energies of all the occupied atomic orbitals are given. Nuclear magnetic shielding constants and the magnetic susceptibilities for these atomic systems are also calculated.

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