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EGAS41
... T. Carette, M. Nemouchi, M.R. Godefroid, P. Jönsson CP 14, p74 A theoretical study of the isotope shift on electron affinity of chlorine T. Carette, M.R. Godefroid CP 15, p75 Nonresonant corrections for the optical resonance frequency measurements in hydrogen atom L. Labzowsky, G. Schedrin, D. Solo ...
... T. Carette, M. Nemouchi, M.R. Godefroid, P. Jönsson CP 14, p74 A theoretical study of the isotope shift on electron affinity of chlorine T. Carette, M.R. Godefroid CP 15, p75 Nonresonant corrections for the optical resonance frequency measurements in hydrogen atom L. Labzowsky, G. Schedrin, D. Solo ...
A Problem with Spin
... 3-21G* basis set what is in agreement with the experimental data but failed in the calculations using larger basis set. When the B3LYP functional within the DFT theory was used, the pairing of the electrons forced the system to convert into the low-spin state, but on MP2 or MC-SCF levels of theory t ...
... 3-21G* basis set what is in agreement with the experimental data but failed in the calculations using larger basis set. When the B3LYP functional within the DFT theory was used, the pairing of the electrons forced the system to convert into the low-spin state, but on MP2 or MC-SCF levels of theory t ...
Chemisorption of acrylonitrile on the Cu(100) Linköping University Post Print
... This criterion is based on the nonmagnetic nature of bulk copper, where, intuitively, each bulk atom has no unpaired electrons due to band formation 共spin pairing兲. The spin on surface atoms might be higher, since they are fewer neighbors with which to share the electrons. However, it is expected th ...
... This criterion is based on the nonmagnetic nature of bulk copper, where, intuitively, each bulk atom has no unpaired electrons due to band formation 共spin pairing兲. The spin on surface atoms might be higher, since they are fewer neighbors with which to share the electrons. However, it is expected th ...
Strong quantum confinement effects in SnS nanocrystals produced
... fabrication of large numbers of nanoparticles, lower cost, and possibility of using high purity starting materials. In this paper we also report the morphological, optical and structural properties of SnS nanocrystals. As our results indicate, the absorption edge is shifted towards the lower wavelen ...
... fabrication of large numbers of nanoparticles, lower cost, and possibility of using high purity starting materials. In this paper we also report the morphological, optical and structural properties of SnS nanocrystals. As our results indicate, the absorption edge is shifted towards the lower wavelen ...
Development of semi-classical and quantum tools for the
... Electronics surrounds many aspects of our everyday life. The progress of our actual society is somehow ultimately linked to the progress of electronics. Such progress demands smaller and faster devices. Therefore, the simulations tools needed to be able, to understand the behavior of emerging electr ...
... Electronics surrounds many aspects of our everyday life. The progress of our actual society is somehow ultimately linked to the progress of electronics. Such progress demands smaller and faster devices. Therefore, the simulations tools needed to be able, to understand the behavior of emerging electr ...
electron-proton nonadiabaticity: characterization
... Nuclear quantum effects such as zero-point energy and hydrogen tunneling play an important role in a wide variety of chemical reactions. Moreover, non-Born-Oppenheimer effects are important in reactions such as proton-coupled electron transfer (PCET), which are integral to various electrocatalytic a ...
... Nuclear quantum effects such as zero-point energy and hydrogen tunneling play an important role in a wide variety of chemical reactions. Moreover, non-Born-Oppenheimer effects are important in reactions such as proton-coupled electron transfer (PCET), which are integral to various electrocatalytic a ...
Ady Stern
... Step IV: introducing quasi-particles into the super-conductor - shifting the filling factor away from 5/2 The super-conductor is subject to a magnetic field and thus accommodates vortices. The vortices, which are charged, are the non-abelian quasi-particles. For a single vortex – there is a zero ene ...
... Step IV: introducing quasi-particles into the super-conductor - shifting the filling factor away from 5/2 The super-conductor is subject to a magnetic field and thus accommodates vortices. The vortices, which are charged, are the non-abelian quasi-particles. For a single vortex – there is a zero ene ...
Novel Results for Condensed Matter Systems with Time Reversal Symmetry
... regime of Coulomb Blockade [10]. The fact that superconductivity is associated with breaking of particle number conservation hints at the idea that in mesoscopic systems superconductivity can quite different from that of bulk systems. In this work we focus on extreme case of the so-called zerodimens ...
... regime of Coulomb Blockade [10]. The fact that superconductivity is associated with breaking of particle number conservation hints at the idea that in mesoscopic systems superconductivity can quite different from that of bulk systems. In this work we focus on extreme case of the so-called zerodimens ...
Redox reactions - SALEM-Immanuel Lutheran College
... the oxidation number of an atom in a compound with polar covalent bonds is equal to the charge it would have if it existed as an ion in that compound. E.g. H Cl , since Cl is more electronegative, the presumed electrical charges and thus O.N. of Cl and H are 1 and 1 respectively. ...
... the oxidation number of an atom in a compound with polar covalent bonds is equal to the charge it would have if it existed as an ion in that compound. E.g. H Cl , since Cl is more electronegative, the presumed electrical charges and thus O.N. of Cl and H are 1 and 1 respectively. ...
CLUE - virtual laboratories
... fundamental ideas upon which chemistry is based. These are important ideas that students need to learn, and learn in a robust way that enables them to transfer their understanding to new situations rather than just remember what they were told. It would be even better if we could cultivate an apprec ...
... fundamental ideas upon which chemistry is based. These are important ideas that students need to learn, and learn in a robust way that enables them to transfer their understanding to new situations rather than just remember what they were told. It would be even better if we could cultivate an apprec ...
Quantum Computing with Quantum Dots
... a linear array of quantum dots is excited by a laser while sandwiched between two metal electrodes as seen in (Figure 2). The system can easily be scaled up by adding more QDs to the array. Quantum logic gates are performed by exciting the quantum dots with multi-color lasers. In the absence of exci ...
... a linear array of quantum dots is excited by a laser while sandwiched between two metal electrodes as seen in (Figure 2). The system can easily be scaled up by adding more QDs to the array. Quantum logic gates are performed by exciting the quantum dots with multi-color lasers. In the absence of exci ...
Modeling the extraction of sputtered metal from Linköping University Post Print
... described in a patent [11]. There it is shown that a high degree of ionization is beneficial for the growth of nanoparticles because the probability for collection of (positively) charged ions by a (negatively) charged nanoparticle can be orders of magnitude higher than for neutral atoms, which lead ...
... described in a patent [11]. There it is shown that a high degree of ionization is beneficial for the growth of nanoparticles because the probability for collection of (positively) charged ions by a (negatively) charged nanoparticle can be orders of magnitude higher than for neutral atoms, which lead ...
3: Haloalkanes, Alcohols, Ethers, and Amines
... (CHX3 ) and dihaloalkanes (CH 2 X2 ), you can see that it is not generally true for monohaloalkanes (CH3 X) (Table 3.3). As we would expect, the dipole moment for CH3 I has the lowest value, but those for CH3 F, CH3 Cl, and CH3 Br are all about the same even though the electronegativity values of F, ...
... (CHX3 ) and dihaloalkanes (CH 2 X2 ), you can see that it is not generally true for monohaloalkanes (CH3 X) (Table 3.3). As we would expect, the dipole moment for CH3 I has the lowest value, but those for CH3 F, CH3 Cl, and CH3 Br are all about the same even though the electronegativity values of F, ...
Coupling between Internal Spin Dynamics and External
... details of the spectrum, as can be seen in Fig. 2(b). This may prove to be a useful tool for characterizing noise features. Note also that the temperature determines the width of the spectral region the cloud samples; hence, colder clouds are more sensitive to the fine details of the noise (e.g., 1 ...
... details of the spectrum, as can be seen in Fig. 2(b). This may prove to be a useful tool for characterizing noise features. Note also that the temperature determines the width of the spectral region the cloud samples; hence, colder clouds are more sensitive to the fine details of the noise (e.g., 1 ...
Electron configuration
In atomic physics and quantum chemistry, the electron configuration is the distribution of electrons of an atom or molecule (or other physical structure) in atomic or molecular orbitals. For example, the electron configuration of the neon atom is 1s2 2s2 2p6.Electronic configurations describe electrons as each moving independently in an orbital, in an average field created by all other orbitals. Mathematically, configurations are described by Slater determinants or configuration state functions.According to the laws of quantum mechanics, for systems with only one electron, an energy is associated with each electron configuration and, upon certain conditions, electrons are able to move from one configuration to another by the emission or absorption of a quantum of energy, in the form of a photon.Knowledge of the electron configuration of different atoms is useful in understanding the structure of the periodic table of elements. The concept is also useful for describing the chemical bonds that hold atoms together. In bulk materials, this same idea helps explain the peculiar properties of lasers and semiconductors.