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Optica Applicata
2010 Vol. 40, nr 3 601--608
EN Ab initio Hartree–Fock (HF) methods and different hybrid density functional theories (DFT), i.e., LSDA, BPV86, B3LYP, B3PV91, MPW1PW91, PBEPBE, PBE1PBE, HCTH, THCTH and TPSSTPSS, have been used to evaluate electron affinities (EAs) for selected diatomic molecules. Computations have also been made at[...]
Optica Applicata
2006 Vol. 36, nr 4 s. 587--591
EN Configurations of the formic acid monomer, dimer and trimer are presented. The total energies for these structures have been calculated while the negatively charged clusters were considered and the possible pathways of interaction of low energy electrons with monomers and clusters were discussed. Ca[...]
Polish Journal of Chemistry
2008 Vol. 82, nr 8 1611-1611
EN The adiabatic (vertical) ionization potential (IP) and valence electron affinity (EA) of gaseous pyridone have been determined with HF method and three DFT methods: B3LYP, B3P86 and B3PW91 at 6-311++G(d,p) and 6-311++G(2d,2p) ba sis sets. IPs and EAs of pyridone in solutions have been calculated at [...]
Polish Journal of Chemistry
EN Adiabatic (vertical) ionization potential (IP) and valence electron affinity (EA) of gaseous alfa-alanine have been determined by density functional theory (B3LYP), ab initio Hartree-Fock (HF) calculations and ab initio third order algebraic diagrammatic construction [ADC(3)] Green function method w[...]
Polish Journal of Chemistry
1998 Vol. 72, nr 7S 1615-1623
EN Ab initio calculations have been performed to determine the electron affinity of the water complex of N-methylaminoadenine (NMA). This complex has been chosen for this study because it can form three different isomeric structures with a water molecule hydrogen- bonded at three different NMA sites, a[...]
Opto - Electronics Review
EN The purpose of this scientific work is the research of energy-band diagrams and capacity-voltage characteristics of CdxHg₁₋xTe -based variband heteroepitaxial structures with taking into account the dependence of electron affinity on the composition. Numerical simulations of energy-band diagrams and[...]
Biuletyn Wojskowej Akademii Technicznej
PL Autorzy szczegółowo omówili zjawisko ujemnego powinowactwa elektronowego w półprzewodnikach grupy AIII BV w aspekcie jego wykorzystania do konstrukcji czułych detektorów podczerwieni. Pokazano, dlaczego arsenek galu jest najbardziej odpowiednim materiałem z tej grupy związków p[...]
EN The authors discuss in detail the phenomena of negative electron affinity for semiconductors AIII BV in aspect of construction of sensitive detectors for infrared radiation. We show that GaAs is the most suitable material of this group of semiconductors for application of negat[...]
Materials Science Poland
2015 Vol. 33, No. 2 430--444
EN Metal-lattice plasma is treated as a neutral two-component two-phase system of 2D surface and 3D bulk. Free electron density and bulk chemical potential are used as intensive parameters of the system with the phase boundary position determined in the crystalline lattice. A semiempirical expression f[...]
Czasopismo Techniczne. Chemia
PL Wytypowano metodę DFT pozwalającą na uzyskanie zadawalającego przybliżenia parametrów geometrycznych oraz potencjałów jonizacji i powinowactwa elektronowego nitroetenu. Wyprowadzono równania korelacyjne umożliwiające oszacowanie wartości IP i EA [Beta]-podstawionych nitroetenów w oparciu o obliczone[...]
EN The DFT method was found to be the best for satisfactory approximation of geometrical parameters and the ionization potentials and electron affinity of nitroethene. A correlation equations were derived for estimation of the IP and EA values of [Beta]-substituted nitroethenes on the basis of FMO ener[...]
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