Search results for "Quantum"
showing 10 items of 9714 documents
Raman spectroscopy of acetic acid monomer and dimers isolated in solid argon
2011
Acetic acid (AA) monomer and its dimers were studied by means of Raman spectroscopy combined with the matrix isolation technique. All fundamental bands of CH3COOH monomer were identified, including the CH3 torsional mode. Additionally, three overtone or combination modes were observed as a result of their enhanced intensities by Fermi resonance (FR). Twenty bands of the cyclic dimer (C2h) were identified and assigned, among which appear all intermolecular modes. Bands due to two different higher energy forms of the dimer were also identified. The experimental assignments are supported by ab initio calculations. Copyright © 2011 John Wiley & Sons, Ltd.
Intense laser effects on donor impurity in a cylindrical single and vertically coupled quantum dots under combined effects of hydrostatic pressure an…
2010
WOS: 000280235800010
ChemInform Abstract: Getting Discriminant Functions of Antibacterial Activity from Physicochemical and Topological Parameters.
2010
Linear discriminant analysis has been demonstrated to be a very useful tool in the selection and design of new drugs. Up to now we have used it through the search of a topological pattern of activity. In this work our goal is to calculate a complete set of physicochemical parameters using semiempirical (quantum chemical) calculations as well as topological indices (TIs) and try to find out any discriminant function for antibacterial activity through the combined use of both types of descriptors. The physicochemical parameters, such as heat of formation, HOMO, LUMO, dipole moment, polarizability, hyperpolarizability, PM3 generated IR vibrational frequencies, etc., were calculated using PM3 H…
The infrared spectrum of CH 3 D between 900 and 3200 cm −1 : extended assignment and modeling
2000
Abstract The high resolution infrared spectrum of CH 3 D in the region from 900 to 3200 cm −1 has been analyzed on the basis of Fourier transform spectra recorded at Kitt Peak and at Giessen. A theoretical model for an effective hamiltonian in terms of irreducible tensor operators recently adapted to symmetric top molecules has been used in order to consider simultaneously all available transitions between the lowest three polyads of the molecule: the Ground State (G.S.), the Triad (three interacting fundamental bands in the 8 μm region) and the Nonad (nine interacting bands in the 4 μm region). A preliminary simultaneous fit of 3467 Triad–G.S., 5208 Nonad–G.S., and 2487 Nonad–Triad (hot ba…
First principles slab calculations of the regular Cu/MgO(001) interface
2004
Ab initio slab calculations are performed for the copper adhesion over magnesium ions on the perfect MgO(0 0 1) surface with 1/4 monolayer (ML), two types of 1/2 ML and 1 ML substrate coverages. Results of our calculations are compared with various experimental and theoretical data. Both small atomic polarization and charge redistribution give the dominant contributions to the physisorption bonding on a regular Cu/MgO(0 0 1) interface.
The Nature of Transannular Interactions in E4N4 and E82+ (E = S, Se)
2015
The electronic structures of tetrachalcogen tetranitrides, E4N4, and octachalcogen dications, E8(2+), and the nature of their intramolecular E···E interactions (E = S, Se) was studied with high-level theoretical methods. The results reveal that the singlet ground states of both systems have a surprisingly large correlation contribution which functions to weaken and therefore lengthen the cross-ring E-E bond. The observed correlation effects are primarily static in E4N4, whereas in E8(2+) the dynamic part largely governs the total correlation contribution. The presented description of bonding is the first that gives an all-inclusive picture of the origin of cross-ring interactions in E4N4 an…
MCSCF determination of the KO molecule ground state.
1992
Abstract Ab initio calculations at the MC/CASSCF level are used to determine in an accurate way the nature and position of the ground state of the KO molecule. The characteristic 2 Π and 2 Σ + alkali monoxide ionic states show a theoretical energy separation of about 0.04 eV, which produces opposite results by authors in favour of one or the other symmetry. We test the basis set dependence and active space dependence of the calculated energetical ordering of both states, with an extensive study of the active orbitais selection; the results show a ground state of 2 Σ + symmetry.
Toward luminescence vapochromism of tetranuclear AuI-Cu I clusters
2013
A family of triphosphine gold–copper clusters bearing aliphatic and hydroxyaliphatic alkynyl ligands of general formula [HC(PPh2)3Au3Cu(C2R)3]+ (R = cyclohexyl (1), cyclopentyl (2), But (3), cyclohexanolyl (4), cyclopentanolyl (5), 2,6-dimethylheptanolyl (6), 2-methylbutanolyl (7), diphenylmethanolyl (8)) was synthesized via a self-assembly protocol, which involves treatment of the (AuC2R)n acetylides with the (PPh2)3CH ligand in the presence of Cu+ ions and NEt3. Addition of Cl– or Br– anions to complex 8 results in coordination of the halides to the copper atoms to give neutral HC(PPh2)3Au3CuHal(C2COHPh2)3 derivatives (Hal = Cl (9), Br (10)). The title compounds were characterized by NMR …
Improved embedded molecular cluster model
2002
We demonstrate that boundary effects (i.e., displacements of the cluster boundary atoms from their lattice sites and the difference between effective charges of the perfect crystal atoms and those of the cluster atoms in the case of a cluster with no point defect in it) in an embedded molecular cluster (EMC) model can be radically reduced. A new embedding scheme is proposed. It includes search for the structural elements (SE) of which perfect crystal is composed, use of corresponding to these SE expression for the total energy, and application of the degree of localization of equations consistent with the wave functions of the cluster. To get equations for the cluster wave functions, the pr…
Experimental evidence for fractional time evolution in glass forming materials
2002
The infinitesimal generator of time evolution in the standard equation for exponential (Debye) relaxation is replaced with the infinitesimal generator of composite fractional translations. Composite fractional translations are defined as a combination of translation and the fractional time evolution introduced in [Physica A, 221 (1995) 89]. The fractional differential equation for composite fractional relaxation is solved. The resulting dynamical susceptibility is used to fit broad band dielectric spectroscopy data of glycerol. The composite fractional susceptibility function can exhibit an asymmetric relaxation peak and an excess wing at high frequencies in the imaginary part. Nevertheless…