Refined Antisymmetric Molecular-Orbital Calculations of the Energy Levels of Benzene and Hexamethylbenzene

1959 ◽  
Vol 12 (3) ◽  
pp. 347 ◽  
Author(s):  
FA Gray ◽  
IG Ross ◽  
J Yates
Keyword(s):  
Lower Energy ◽  
Energy Levels ◽  
Exchange Interactions ◽  
Methyl Groups ◽  
Molecular Orbital Calculations ◽  
Level Spacing ◽  
Hydrogen Atoms ◽  
Core Potential ◽  
The Core ◽  
The Difference

The calculation by Parr, Craig, and Ross (1950) of the lower π-electron energy levels of benzene has been repeated, with specific inclusion this time of (i) the contribution of the hydrogen atoms to the core potential, and (ii) exchange interactions between the π-electrons and the core. As a result, the lower energy levels (in the range 4-10 eV)are all raised by amounts averaging about 1 eV. A similar result was obtained by Niira (1953), but by a significantly different procedure. If the hydrogen atoms are replaced by methyl groups, the changed core potential reduces the energy level spacing slightly. This effect (including an allowance for the polarities of ring-radical a-bonds) can account for about 35 per cent. of the difference in energy (estimated at 3800 cm-1) between the 1Agu transitions in benzene and hexamethylbenzene ; it is thus almost as important in this context as hyperconjugation and like effects.

scholarly journals Effects of Au Nanoparticle Addition to Hole Transfer Layer in Organic Photovoltaic Cells Based on Phthalocyanines and Fullerene

2011 ◽  
Vol 2011 ◽  
pp. 1-6 ◽  
Author(s):  
Akihiko Nagata ◽  
Takeo Oku ◽  
Tsuyoshi Akiyama ◽  
Atsushi Suzuki ◽  
Yasuhiro Yamasaki ◽  
...  
Keyword(s):  
Energy Levels ◽  
Photovoltaic Cells ◽  
Organic Photovoltaic ◽  
Au Nanoparticle ◽  
Molecular Orbital Calculations ◽  
Organic Photovoltaic Cells ◽  
Transfer Layer ◽  
Hole Transfer ◽  
Transmission Electron ◽  
Conversion Efficiencies

Phthalocyanines/fullerene organic photovoltaic cells were fabricated and characterized. Effects of Au nanoparticle addition to a hole transfer layer were also investigated, and power conversion efficiencies of the photovoltaic cells were improved after blending the Au nanoparticle into PEDOT:PSS. Nanostructures of the Au nanoparticles were investigated by transmission electron microscopy and X-ray diffraction. Energy levels of molecules were calculated by molecular orbital calculations, and the nanostructures and electronic property were discussed.

scholarly journals Probing resonating valence bond states in artificial quantum magnets

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Kai Yang ◽  
Soo-Hyon Phark ◽  
Yujeong Bae ◽  
Taner Esat ◽  
Philip Willke ◽  
...  
Keyword(s):  
Quantum Information Processing ◽  
Energy Levels ◽  
Finite Size ◽  
Valence Bond ◽  
Exchange Interactions ◽  
Atomic Scale ◽  
Scanning Tunneling ◽  
Many Body ◽  
Quantum Magnets ◽  
Resonating Valence Bond

AbstractDesigning and characterizing the many-body behaviors of quantum materials represents a prominent challenge for understanding strongly correlated physics and quantum information processing. We constructed artificial quantum magnets on a surface by using spin-1/2 atoms in a scanning tunneling microscope (STM). These coupled spins feature strong quantum fluctuations due to antiferromagnetic exchange interactions between neighboring atoms. To characterize the resulting collective magnetic states and their energy levels, we performed electron spin resonance on individual atoms within each quantum magnet. This gives atomic-scale access to properties of the exotic quantum many-body states, such as a finite-size realization of a resonating valence bond state. The tunable atomic-scale magnetic field from the STM tip allows us to further characterize and engineer the quantum states. These results open a new avenue to designing and exploring quantum magnets at the atomic scale for applications in spintronics and quantum simulations.

A pairwise additivity scheme for conformational energies of substituted ethanes

1975 ◽  
Vol 343 (1632) ◽  
pp. 1-10 ◽  
Keyword(s):  
Large Deviations ◽  
Ab Initio ◽  
Dihedral Angle ◽  
Molecular Orbital ◽  
Methyl Groups ◽  
Molecular Orbital Calculations ◽  
Linear Combinations ◽  
Strongly Interacting ◽  
Conformational Energies

Ab initio molecular orbital calculations are used to explore additivity in the conformational energies of poly-substituted ethanes in terms of conformational energies of ethane and appropriate mono- and 1,2-di-substituted derivatives. Such relations would allow complex calculations for poly-substituted ethanes to be replaced by much simpler ones on a small number of parent molecules. General expressions for the linear combinations are derived from the assumption that interactions between vicinal substituents are pairwise additive and depend only on the vicinal dihedral angle. The additivity scheme is tested for 15 ethanes, di-, tri- or tetrasubstituted by cyano and methyl groups and for a smaller number of fluoroethanes. Additivity applies to within 0.1- 0.3 k J mol -1 in the methylethanes and mostly to within about 0.7- 0.8 kJ mol -1 in cyanoethanes. Large deviations are found among the geminally substituted fluoroethanes. It is suggested that the additivity approximation is most successful in the absence of strongly interacting geminal groups. Predictions are made of conformational energies of ten hexa(cyano- and methyl-) substituted ethanes.

scholarly journals The role of L/W in the solar radiation for Saharian cities

2019 ◽  
Vol 91 ◽  
pp. 05006
Author(s):  
Rami Qaoud ◽  
Alkama Djamal
Keyword(s):  
Solar Radiation ◽  
Solar Energy ◽  
Energy Levels ◽  
Direct Solar Radiation ◽  
Test Field ◽  
Natural Lighting ◽  
The Difference ◽  
The Impact ◽  
The Relationship

The urban fabric of the desert cities is based on the principle of reducing the impact of urban canyons on direct solar radiation. Here comes this research, which is based on a comparative study of the periods of direct solarisation and values of the solar energy of urban canyons via two urban fabrics that have different building densities, where the ratio between L/W is different. In order to obtain the real values of the solar energy (thermal, lighting), the test field was examined every two hours, each three consecutive days. The measurement stations are positioned by the three types of the relationship between L/W, (L≥2w, L=w, L≤0.5w). According to the results, we noticed and recorded the difference in the periods of direct solarization between the types of urban engineering canyons, reaching 6 hours a day, the difference in thermal values of air, reaching 4 °C, and the difference in periods of direct natural lighting, reaching 6 hours. It should be noted that the role of the relationship between L/W is to protect the urban canyons by reducing the impact of direct solar radiation on urban canyons, providing longer hours of shading, and reducing solar energy levels (thermal, lighting) at the urban canyons. This research is classified under the research axis (the studies of external spaces in the urban environment according to the bioclimatic approach and geographic approach). But this research aims to focus on the tracking and studying the distribution of the solar radiation - thermal radiation and lighting radiation - in different types of street canyons by comparing the study of the direct solarization periods of each type and the quantity of solar energy collected during the solarization periods.

scholarly journals SPECTRAL CORRELATIONS IN DISORDERED MESOSCOPIC METALS AND THEIR RELEVANCE FOR PERSISTENT CURRENTS

1996 ◽  
Vol 10 (28) ◽  
pp. 1397-1406 ◽  
Author(s):  
AXEL VÖLKER ◽  
PETER KOPIETZ
Keyword(s):  
Energy Levels ◽  
Three Dimensional ◽  
Average Density ◽  
Electron Interaction ◽  
Energy Window ◽  
Persistent Currents ◽  
Dependent Part ◽  
The Difference ◽  
Aharonov Bohm ◽  
Grand Canonical

We use the Lanczos method to calculate the variance σ2(E, ϕ) of the number of energy levels in an energy window of width E below the Fermi energy for noninteracting disordered electrons on a thin three-dimensional ring threaded by an Aharonov–Bohm flux ϕ. We confirm numerically that for small E the flux-dependent part of σ2(E, ϕ) is well described by the Altshuler–Shklovskii-diagram involving two Cooperons. However, in the absence of electron–electron interactions this result cannot be extrapolated to energies E where the energy-dependence of the average density of states becomes significant. We discuss consequences for persistent currents and argue that for the calculation of the difference between the canonical- and grand canonical current it is crucial to take the electron–electron interaction into account.

scholarly journals Extended analysis of Xe VII and Xe VIII

2017 ◽  
Vol 95 (9) ◽  
pp. 805-810 ◽  
Author(s):  
M. Raineri ◽  
M. Gallardo ◽  
J. Reyna Almandos ◽  
C.J.B. Pagan ◽  
R. Sarmiento
Keyword(s):  
Light Source ◽  
Energy Levels ◽  
Excited Configuration ◽  
Pulsed Discharge ◽  
Hartree Fock ◽  
The Core ◽  
New Energy ◽  
Extended Analysis ◽  
First Time ◽  
Atomic Parameters

A pulsed discharge light source to study the six and seven times ionized xenon spectra in the 419–4642 Å region was used. A set of 40 transitions of Xe VII and 25 transitions of Xe VIII were classified for the first time. We revised the values for the previously known energy levels and extended the analysis for Xe VII to 10 new energy levels belonging to 5s6d, 5s7s and 5s7p, 4d95s25p even and odd configurations, respectively. Seven new energy levels of the core excited configuration 4d95s5d of Xe VIII are presented. For the prediction of the atomic parameters, energy levels, and transition, relativistic Hartree–Fock calculations were used.

Molecular orbital structures of sulfones

1982 ◽  
Vol 60 (6) ◽  
pp. 730-734 ◽  
Author(s):  
Russell J. Boyd ◽  
Jeffrey P. Szabo
Keyword(s):  
Crystal Structure ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Geometry Optimization ◽  
Membered Ring ◽  
Molecular Orbital Calculations ◽  
Bond Lengths ◽  
Comparison With Experiment ◽  
The Difference

Abinitio molecular orbital calculations are reported for several cyclic and acyclic sulfones. The geometries of XSO2Y, where X, Y = H, F, or CH3 are optimized at the STO-3G* level. Similar calculations are reported for the smallest cyclic sulfone, thiirane-1,1 -dioxide, as well as the corresponding sulfoxide, thiirane-1-oxide, and the parent sulfide, thiirane. Where comparison with experiment is possible, the agreement is satisfactory. In order to consider the possibility of substantial differences between axial and equatorial S—O bonds in the gas phase, as observed in the crystal structure of 5H,8H-dibenzo[d,f][1,2]-dithiocin-1,1-dioxide, STO-3G* calculations are reported for a six-membered ring, thiane-1,1-dioxide, and a model eight-membered ring. Limited geometry optimization of the axial and equatorial S—O bonds in the chair conformations of the six- and eight-membered rings leads to bond lengths of 1.46 Å with the difference being less than 0.01 Å.

scholarly journals An ab initio study on the insertion reactions of CH [X2II] with NH3, H2O, and HF

1996 ◽  
Vol 74 (6) ◽  
pp. 910-917 ◽  
Author(s):  
Zhi-Xiang Wang ◽  
Ruo-Zhuang Liu ◽  
Ming-Bao Huang ◽  
Zhonghua Yu
Keyword(s):  
Ab Initio ◽  
Electron Correlation ◽  
Lower Energy ◽  
Energy Surface ◽  
Molecular Orbital Calculations ◽  
Ab Initio Study ◽  
Insertion Reactions ◽  
Moller Plesset ◽  
Ch Radical ◽  
Water Hydrogen

The mechanisms of the reactions of CH (X2II) with NH3, H2O, and HF have been studied by means of ab initio molecular orbital calculations incorporating electron correlation with Møller–Plesset perturbation theory up to the second order. For each of the three CH reactions, the insertion path has been found in the potential energy surface; in the calculated insertion path there exists an intermediate complex prior to the transition state that has a lower energy than the reactants. Energetic results indicate that insertion paths are favourable channels for these CH reactions, which is in line with proposals based on kinetic experiments. Key words: CH radical, ammonia, water, hydrogen fluoride, reaction mechanism.

Spatial Convergence in Height in Central Europe, 1890-1910

2009 ◽  
pp. 90
Author(s):  
Marek Brabec ◽  
John Komlos
Keyword(s):  
Global Economy ◽  
Well Being ◽  
Habsburg Monarchy ◽  
The Core ◽  
Military Recruits ◽  
Convergence Clubs ◽  
Spatial Convergence ◽  
Physical Stature ◽  
The Difference ◽  
Peripheral Areas

We examine spatial convergence in biological well-being in the Habsburg Monarchy, circa 1890-1910, on the basis of evidence of the physical stature of 21-year-old military recruits, disaggregated into 15 Districts. We find that the shorter the population in 1890, the faster its height grew thereafter. Hence, there was convergence in physical stature between the peripheral areas of the monarchy (located in today’s Poland/Ukraine, Romania, and Slovakia) and its core (located in today’s Austria, Czech Republic, and Hungary). The difference in trends between the trend in height in the Polish District of Przemysl and in Vienna was about 0.9 cm per decade, in favor of the former. Convergence among the core Districts themselves was minimal or non-existent, whereas the convergence among the peripheral Districts was more pronounced. Spatial convergence also took place between the peripheral regions and the more developed ones. The pattern is somewhat reminiscent of modern findings on convergence clubs in the global economy.

Gebruiksaspecten van het uitroeppartikel wat in het Nederlands en Fries

2020 ◽  
Vol 136 (4) ◽  
pp. 189-209
Author(s):  
Henk Wolf
Keyword(s):  
The Core ◽  
The Difference ◽  
Lexical Phrase ◽  
High Degree ◽  
Lexical Phrases

Abstract Both Dutch and (West) Frisian make use of the exclamative particle wat (‘how’), that adds an element of surprise about a high degree of something to the semantics of the sentence. In this paper I will first show the similarities between the use of the particle in the two languages. I will demonstrate that, in Dutch, its use is largely confined to constructions that are semantically scalable, whereas in Frisian this restriction is far less strict. I will explain the difference by showing that Dutch wat is a syntactic amplifier of lexical phrases, whereas Frisian wat has developed into a pragmatic amplifier of the core predicate. I will try to account for that difference by showing how homophonous words absent in Dutch are likely to have influenced the use of Frisian wat, and how Dutch prosody strengthens the connection between wat and the amplified lexical phrase, whereas Frisian prosody weakens it. Finally, I will show that the system described as ‘Frisian’ is occasionally found in varieties of Dutch too

Sign in / Sign up

Export Citation Format

Share Document