Search results for "Polyatomic ion"
showing 10 items of 47 documents
Study of resonance interactions in polyatomic molecules on the basis of highly accurate experimental data: Set of strongly interacting Bands ν10(B1),…
2016
Abstract The highly accurate (experimental accuracy in line positions ~ ( 1 − 3 ) × 10 − 4 cm − 1 ) FTIR ro-vibrational spectra of CH2=CD2 in the region of 600–1300 cm−1, where the fundamental bands ν10, ν7, ν4, ν8, ν3, and ν6 are located, were recorded and analyzed with the Hamiltonian model which takes into account resonance interactions between all six studied bands. About 12 200 ro-vibrational transitions belonging to these bands (that is considerably more than it was made in the preceding studies for the bands ν10, ν7, ν8, ν3 and ν6; transitions belonging to the ν4 band were assigned for the first time) were assigned in the experimental spectra with the maximum values of quantum number…
Ionization dynamics of a model molecular ion
2005
We study the ionization dynamics of a model one-dimensional molecular ion as a function of the internuclear distance R, for different values of the laser intensity. The electron–nucleus potential is assumed to be a Poschl–Teller potential, whose parameters are chosen to have only two bare bound molecular states in the range of R considered. We describe three different theoretical approaches to study the dynamics of the system: an exact numerical, a semiperturbative and a phenomenological approach. All these approaches indicate the presence of a sharp ionization peak for a critical value of the internuclear distance, for which the energy difference between the two bound levels coincides with…
Model-independent determination of dissociation energies: method and applications
2003
A number of methods are available for the purpose of extracting dissociation energies of polyatomic particles. Many of these techniques relate the rate of disintegration at a known excitation energy to the value of the dissociation energy. However, such a determination is susceptible to systematic uncertainties, mainly due to the unknown thermal properties of the particles and the potential existence of 'dark' channels, such as radiative cooling. These problems can be avoided with a recently developed procedure, which applies energy-dependent reactions of the decay products as an uncalibrated thermometer. Thus, it allows a direct measurement of dissociation energies, without any assumption …
The Study Of The Nuclear Motion In D2+ Molecular Ion By Using The Harmonic Spectra
2007
In this paper we show how it is possible to investigate the nuclei dynamics of a D2+ molecular ion by using the high harmonic generation spectra emitted by the system when subjected to an intense laser field. In particular, the emitted spectra contains, in addition to the usual odd harmonic peaks, additional satellite peaks whose frequency spacing is equal to the vibrational frequency of the nuclei.
The local group K(4) in the algebraic approach to vibrational spectra of tetrahedral molecules: Application to silane
1992
Abstract In a previous paper, Michelot and Moret-Bailly (J. Phys., 48, 51 (1987)) proposed an algebraic treatment of vibrational stretching modes in polyatomic molecules. They used the properties of the group chain U(p + 1) ⊃ U(p) ⊃ S(p) ⊃ G for the study of p identical oscillators. The molecule, with p equivalent bonds described as a system of p oscillators, has a symmetry group G. We develop in this paper an application to p = 4 equivalent oscillators. We show that, for a tetrahedral molecule, the group chain U(5) ⊃ U(4) ⊃ S(4) ≈ Td can be completed, in a local point of view, with a particular group K(4): U(5) ⊃ U(4) ⊃ K(4) ⊃ S(4) ≈ T d This group provides us with available labels which c…
A Comparative Study of Poly(Azure A) Film-Modified Disposable Electrodes for Electrocatalytic Oxidation of H₂O₂: Effect of Doping Anion.
2018
In the present paper, poly(azure A) (PAA) films were electrosynthetized in the presence of different doping anions on disposable screen-printed carbon electrodes (SPCEs). The anions used included inorganic monoatomic (chloride and fluoride), inorganic polyatomic (nitrate and sulfate) and organic polyatomic (dodecyl sulfate, DS) species. The coated electrodes thus obtained were characterized by electrochemical techniques and SEM. They showed improved electrocatalytic activities towards hydrogen peroxide oxidation compared to that of a bare SPCE. In particular, the insertion of DS anions inside PAA films provided a special sensitivity to the electrocatalysis of H2O2, which endowed these elect…
Synthesis of the first heterometalic star-shaped oxido-bridged MnCu3 complex and its conversion into trinuclear species modulated by pseudohalides (N…
2011
A tetra-nuclear, star-shaped hetero-metallic copper(II)-manganese(II) complex, [{CuL(H(2)O)}(2)(CuL)Mn](ClO(4))(2) (1) has been synthesized by reacting the "complex as ligand" [CuL] with Mn(ClO(4))(2) where H(2)L is the tetradentate di-Schiff base derived from 1,3-propanediamine and 2-hydroxyacetophenone. Upon treatment with the polyatomic anions azide, cyanate, or thiocyanate in methanol medium, complex 1 transforms into the corresponding trinuclear species [(CuL)(2)Mn(N(3))(2)] (2), [(CuL)(2)Mn(NCO)(2)] (3) and [(CuL)(2)Mn(NCS)(2)] (4). All four complexes have been structurally and magnetically characterized. In complex 1 the central Mn(II) ion is encapsulated by three terminal [CuL] unit…
Interaction of Charged Amino-Acid Side Chains with Ions: An Optimization Strategy for Classical Force Fields
2014
Many well-established classical biomolecular force fields, fitted on the solvation properties of single ions, do not necessarily describe all the details of ion pairing accurately, especially for complex polyatomic ions. Depending on the target application, it might not be sufficient to reproduce the thermodynamics of ion pairing, but it may also be necessary to correctly capture structural details, such as the coordination mode. In this work, we analyzed how classical force fields can be optimized to yield a realistic description of these different aspects of ion pairing. Given the prominent role of the interactions of negatively charged amino-acid side chains and divalent cations in many …
ChemInform Abstract: Preparation and Structural Characterization of (Me3SiNSN)2Se, a New Synthon for Sulfur-Selenium Nitrides.
2010
The reaction of (Me(3)SiN)(2)S with SeCl(2) (2:1 ratio) in CH(2)Cl(2) at -70 degrees C provides a route to the novel mixed selenium-sulfur-nitrogen compound (Me(3)SiNSN)(2)Se (1). Crystals of 1 are monoclinic and belong the space group P2(1)/c, with a = 7.236(1) A, b = 19.260(4) A, c = 11.436(2) A, beta = 92.05(3) degrees, V = 1592.7(5) A(3), Z = 4, and T = -155(2) degrees C. The NSNSeNSN chain in 1 consists of Se-N single bonds (1.844(3) A) and S=N double bonds (1.521(3)-1.548(3) A) with syn and anti geometry at the N=S=N units. The N-Se-N bond angle is 91.8(1) degrees. The EI mass spectrum shows a molecular ion with good agreement between the observed and calculated isotopic distributions…
Organic/inorganic molecular conductors based upon perylene and Lindquist-type polyoxometalates
2001
The preparation, structures and physical properties of the organic/inorganic radical salts based upon perylene (per) and Lindquist type polyoxometalates (POMs) are reported. Three new hybrid salts have been prepared: (per)5[Mo6O19] (1), (per)5[W6O19] (2), and (per)5[VW5O19] (3). Only structures 1 (P, Z = 2) and 3 (P, Z = 2) were fully determined as compound 2 was found to have unit cell parameters practically identical to 1 and, therefore, is considered isostructural with the latter. The structures consist of interpenetrated organic and mixed organic/inorganic layers in the ac plane alternating along the a direction. The organic layers present a novel packing mode of the perylene molecules …