The angular dependence of spin-state energy splittings in the core

2013 ◽  
Vol 111 (9-11) ◽  
pp. 1482-1491 ◽  
Author(s):  
Lynn Groß ◽  
Torben Steenbock ◽  
Carmen Herrmann
Keyword(s):  
Angular Dependence ◽  
Spin State ◽  
State Energy ◽  
The Core

Theoretical Study on the Spin-State Energy Splittings and Local Spin in Cationic [Re]−Cn−[Re] Complexes

2005 ◽  
Vol 44 (18) ◽  
pp. 6174-6182 ◽  
Author(s):  
Carmen Herrmann ◽  
Johannes Neugebauer ◽  
John A. Gladysz ◽  
Markus Reiher
Keyword(s):  
Spin State ◽  
State Energy ◽  
Theoretical Study ◽  
Local Spin

Formation and Properties of Iron-Phosphorus and Iron-Phosphorus-Hydrogen Complexes in Silicon

2005 ◽  
Vol 108-109 ◽  
pp. 379-384 ◽  
Author(s):  
Teimuraz Mchedlidze
Keyword(s):  
Hydrogen Atom ◽  
Hyperfine Structure ◽  
Spin State ◽  
Iron Atom ◽  
Phosphorus Atom ◽  
The Core ◽  
Hydrogen Deuterium ◽  
Phosphorus Iron ◽  
Related Defect ◽  
Isotope Content

Hitherto unreported ESR signal, labeled TU10, was detected after annealing of electronirradiated silicon samples doped with phosphorus, iron and hydrogen. The ESR spectrum corresponds to a complex having monoclinic-I symmetry and S = 3/2 spin-state. Hyperfine structure of the TU10 spectrum suggests participation of two nucleus with spin I = 1/2 and 100% abundance in the core of the related defect. Doping of samples with hydrogen-deuterium mixture revealed presence of one hydrogen atom in the complex. The second nucleus with I = 1/2 is apparently a phosphorus atom. Presence of single iron atom was verified by doping with iron heaving modified isotope content. An intensity of the previously reported TU6 signal, related to iron-phosphorus complex, was significantly suppressed in hydrogen-doped samples.

Accurate calculation of spin-state energy gaps in Fe(III) Spin-Crossover systems using Density Functional Methods

2021 ◽  
Author(s):  
Daniel Vidal ◽  
Jordi Ribas-Ariño ◽  
Jordi Cirera
Keyword(s):  
Spin State ◽  
Density Functional ◽  
Spin Crossover ◽  
State Energy ◽  
Accurate Calculation ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Energy Gaps

Fe(III) complexes are receiving ever-increasing attention as spin crossover (SCO) systems because they are usually air stable, as opposed to Fe(II) complexes, which are prone to oxidation. Here, we present...

scholarly journals Localized Active Space Pair-Density Functional Theory

2021 ◽  
Author(s):  
Riddhish Pandharkar ◽  
Matthew R. Hermes ◽  
Christopher J. Cramer ◽  
Donald G. Truhlar ◽  
Laura Gagliardi
Keyword(s):  
Density Functional Theory ◽  
Wave Function ◽  
Spin State ◽  
Density Functional ◽  
State Energy ◽  
Correlation Energy ◽  
Functional Theory ◽  
Active Space ◽  
Energy Gaps ◽  
Pair Density

Accurate quantum chemical methods for the prediction of spin-state energy gaps for strongly correlated systems are computationally expensive and scale poorly with the size of the system. This makes calculations for many experimentally interesting molecules impractical even with abundant computational resources. In previous work, we have shown that the localized active space (LAS) self-consistent field (SCF) method is an efficient way to obtain multi-configuration SCF wave functions of comparable quality to the corresponding complete active space (CAS) ones. To obtain quantitative results, a post-SCF method is needed to estimate the complete correlation energy. One such method is multiconfiguration pair-density functional theory (PDFT), which calculates the energy based on the density and on-top pair density obtained from a multiconfiguration wave function. In this work we introduce localized-active-space pair-density functional theory, which uses a LAS wave function for subsequent PDFT calculations. The method is tested for computing spin-state energy gaps in conjugated organic molecules and bimetallic compounds and is shown to give results within 0.05 eV of the corresponding CAS-PDFT results at a significantly lower cost.

scholarly journals Localized Active Space Pair-Density Functional Theory

2021 ◽  
Author(s):  
Riddhish Pandharkar ◽  
Matthew R. Hermes ◽  
Christopher J. Cramer ◽  
Donald G. Truhlar ◽  
Laura Gagliardi
Keyword(s):  
Density Functional Theory ◽  
Wave Function ◽  
Spin State ◽  
Density Functional ◽  
State Energy ◽  
Correlation Energy ◽  
Functional Theory ◽  
Active Space ◽  
Energy Gaps ◽  
Pair Density

Accurate quantum chemical methods for the prediction of spin-state energy gaps for strongly correlated systems are computationally expensive and scale poorly with the size of the system. This makes calculations for many experimentally interesting molecules impractical even with abundant computational resources. In previous work, we have shown that the localized active space (LAS) self-consistent field (SCF) method is an efficient way to obtain multi-configuration SCF wave functions of comparable quality to the corresponding complete active space (CAS) ones. To obtain quantitative results, a post-SCF method is needed to estimate the complete correlation energy. One such method is multiconfiguration pair-density functional theory (PDFT), which calculates the energy based on the density and on-top pair density obtained from a multiconfiguration wave function. In this work we introduce localized-active-space pair-density functional theory, which uses a LAS wave function for subsequent PDFT calculations. The method is tested for computing spin-state energy gaps in conjugated organic molecules and bimetallic compounds and is shown to give results within 0.05 eV of the corresponding CAS-PDFT results at a significantly lower cost.

What face familiarity feelings say about the lateralization of specific entities within the core system

2019 ◽  
Vol 42 ◽  
Author(s):  
Guido Gainotti
Keyword(s):  
Temporal Lobe ◽  
Memory System ◽  
Core System ◽  
The Core ◽  
Memory Traces ◽  
Specific Memory ◽  
Target Article ◽  
Temporal Structures ◽  
The Right

Abstract The target article carefully describes the memory system, centered on the temporal lobe that builds specific memory traces. It does not, however, mention the laterality effects that exist within this system. This commentary briefly surveys evidence showing that clear asymmetries exist within the temporal lobe structures subserving the core system and that the right temporal structures mainly underpin face familiarity feelings.

A scanning electron microscopic study on dissolving process of cholesterol gallstones by chenodeoxycholic acid (CDCA)

1978 ◽  
Vol 36 (2) ◽  
pp. 522-523
Author(s):  
T. Kanetaka ◽  
M. Cho ◽  
S. Kawamura ◽  
T. Sado ◽  
K. Hara
Keyword(s):  
Electron Microscope ◽  
Chenodeoxycholic Acid ◽  
Outer Surface ◽  
Electron Microscopic ◽  
Cholesterol Gallstones ◽  
The Core ◽  
Scanning Electron Microscopic Study ◽  
Scanning Electron Microscopic ◽  
Acceleration Voltage ◽  
Scanning Electron

The authors have investigated the dissolution process of human cholesterol gallstones using a scanning electron microscope(SEM). This study was carried out by comparing control gallstones incubated in beagle bile with gallstones obtained from patients who were treated with chenodeoxycholic acid(CDCA).The cholesterol gallstones for this study were obtained from 14 patients. Three control patients were treated without CDCA and eleven patients were treated with CDCA 300-600 mg/day for periods ranging from four to twenty five months. It was confirmed through chemical analysis that these gallstones contained more than 80% cholesterol in both the outer surface and the core.The specimen were obtained from the outer surface and the core of the gallstones. Each specimen was attached to alminum sheet and coated with carbon to 100Å thickness. The SEM observation was made by Hitachi S-550 with 20 kV acceleration voltage and with 60-20, 000X magnification.

The Structure and Development of Microbodies in the Fat Body and other Tissues of an Insect (Calpodes Ethlius)

1970 ◽  
Vol 28 ◽  
pp. 148-149
Author(s):  
M. Locke ◽  
J. T. McMahon
Keyword(s):  
Electron Microscopy ◽  
Liquid Crystals ◽  
Fat Body ◽  
Competitive Inhibitor ◽  
Dense Core ◽  
Urate Oxidase ◽  
Blood Proteins ◽  
Free Base ◽  
The Core ◽  
The Matrix

The fat body of insects has always been compared functionally to the liver of vertebrates. Both synthesize and store glycogen and lipid and are concerned with the formation of blood proteins. The comparison becomes even more apt with the discovery of microbodies and the localization of urate oxidase and catalase in insect fat body.The microbodies are oval to spherical bodies about 1μ across with a depression and dense core on one side. The core is made of coiled tubules together with dense material close to the depressed membrane. The tubules may appear loose or densely packed but always intertwined like liquid crystals, never straight as in solid crystals (Fig. 1). When fat body is reacted with diaminobenzidine free base and H2O2 at pH 9.0 to determine the distribution of catalase, electron microscopy shows the enzyme in the matrix of the microbodies (Fig. 2). The reaction is abolished by 3-amino-1, 2, 4-triazole, a competitive inhibitor of catalase. The fat body is the only tissue which consistantly reacts positively for urate oxidase. The reaction product is sharply localized in granules of about the same size and distribution as the microbodies. The reaction is inhibited by 2, 6, 8-trichloropurine, a competitive inhibitor of urate oxidase.

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