Nuclear classical dynamics of H2_2 in intense laser field

In the first part of this paper, the different distinguishable pathways and regions of the single and sequential double ionization are determined and discussed. It is shown that there are two distinguishable pathways for the single ionization and four distinct pathways for the sequential double ionization. It is also shown that there are two and three different regions of space which are related to the single and double ionization respectively. In the second part of the paper, the time dependent Schr\"{o}dinger and Newton equations are solved simultaneously for the electrons and the nuclei of H$_2$ respectively. The electrons and nuclei dynamics are separated on the base of the adiabatic approximation. The soft-core potential is used to model the electrostatic interaction between the electrons and the nuclei. A variety of wavelengths (390 nm, 532 nm and 780 nm) and intensities ($5\times10^{14}$ $Wcm^{-2}$ and $5\times10^{15}$ $Wcm^{-2}$) of the ultrashort intense laser pulses with a sinus second order envelope function are used. The behaviour of the time dependent classical nuclear dynamics in the absence and present of the laser field are investigated and compared. In the absence of the laser field, there are three distinct sections for the nuclear dynamics on the electronic ground state energy curve. The bond hardening phenomenon does not appear in this classical nuclear dynamics simulation.Comment: 16 pages, 7 figure

Chloridometh­yl(2-methyl­quinolin-8-olato-κ2 N,O)phenyl­tin(IV)

The asymmetric unit of the title complex, [Sn(CH3)(C6H5)(C10H8NO)Cl], consists of two independent mol­ecules, both of which have the N,O-chelated SnIV atom in a cis-C2SnNOCl trigonal-bipyramidal geometry [C—Sn—C = 124.82 (8) and 137.69 (8)°]. The Cl atom of the mol­ecule with the smaller C—Sn—C angle inter­acts weakly with the SnIV atom of the mol­ecule with the wider C—Sn—C angle at an Sn⋯Cl distance of 3.595 (1) Å. Weak inter­molecular C—H⋯O and C—H⋯Cl hydrogen bonding is present in the crystal structure

Methyl­(phenyl)­bis­(quinoline-2-carbox­ylato-κ2 N,O)tin(IV) monohydrate

The SnIV atom in each of the two independent mol­ecules in the asymmetric unit of the title compound, [Sn(CH3)(C6H5)(C10H6NO2)2]·H2O, is N,O-chelated by two quinoline-2-carboxyl­ate ions; the dative Sn—N bonds are significantly longer than the covalent Sn—O bonds. The two O and two N atoms comprise a trapezoid, and the diorganotin skeleton is bent over the longer N—N edge [C—Sn—C = 144.2 (1) and 144.5 (1)° in the two independent mol­ecules]. The uncoordinated water mol­ecules serve to connect the skew-trapezoidal bipyramidal tin-bearing mol­ecules, generating a linear chain motif running along the ac diagonal. The crystal studied was a non-merohedral twin having a minor component of 33.2 (1)%

High-order harmonic generation by static coherent states method in single-electron atomic and molecular systems

We solve the time-dependent Schrodinger equation using the coherent states as basis sets for computing high harmonic generation (HHG) in a full-dimensional single-electron "realistic" system. We apply the static coherent states (SCS) method to investigate HHG in the hydrogen molecular ion induced by a linearly polarized laser field. We show that SCS gives reasonable agreement compared to the three dimensional unitary split-operator approach. Next, we study isolated attosecond pulse generation in H2+. To do so, we employ the well-known polarization gating technique, which combines two delayed counter-rotating circular laser pulses, and opens up a gate at the central portion of the superposed pulse. Our results suggest that the SCS method can be used for full-dimensional quantum simulation of higher dimensional systems such as the hydrogen molecule in the presence of an external laser field

10-Hy­droxy­benzo[h]quinolinium tetra­chlorido(2-methyl­quinolin-8-olato-κ2 N,O)stannate(IV) methanol disolvate

In the disolvated title salt, (C13H10NO)[SnCl4(C10H8NO)]·2CH3OH, the SnIV atom is chelated by the N,O-bidentate 2-methyl­quinolin-8-olate ion and is further coordinated by four chloride ions, showing a distorted octa­hedral SnNOCl4 geometry. In the crystal, the cation and anion are linked to the methanol mol­ecules by O—H⋯O and N—H⋯O hydrogen bonds

Electronic depth profiles with atomic layer resolution from resonant soft x-ray reflectivity

The analysis of x-ray reflectivity data from artificial heterostructures usually relies on the homogeneity of optical properties of the constituent materials. However, when the x-ray energy is tuned to an absorption edge, this homogeneity no longer exists. Within the same material, spatial regions containing elements at resonance will have optical properties very different from regions without resonating sites. In this situation, models assuming homogeneous optical properties throughout the material can fail to describe the reflectivity adequately. As we show here, resonant soft x-ray reflectivity is sensitive to these variations, even though the wavelength is typically large as compared to the atomic distances over which the optical properties vary. We have therefore developed a scheme for analyzing resonant soft x-ray reflectivity data, which takes the atomic structure of a material into account by "slicing" it into atomic planes with characteristic optical properties. Using LaSrMnO4 as an example, we discuss both the theoretical and experimental implications of this approach. Our analysis not only allows to determine important structural information such as interface terminations and stacking of atomic layers, but also enables to extract depth-resolved spectroscopic information with atomic resolution, thus enhancing the capability of the technique to study emergent phenomena at surfaces and interfaces.Comment: Completely overhauled with respect to the previous version due to peer revie

2-(Methoxy­carbon­yl)quinolinium tetra­chlorido(quinoline-2-carboxyl­ato-κ2 N,O)stannate(IV) methanol solvate

In the title salt, (C11H10NO2)[SnCl4(C10H6NO2)]·CH3OH, the Sn atom is chelated by the quinolincarboxyl­ate unit and it exists in a distorted octa­hedral coordination geometry. The cation is linked to the solvent mol­ecule by an N—H⋯O hydrogen bond; the solvent mol­ecule is linked to the anion by an O—H⋯O hydrogen bond

Chloridomethyl­phen­yl(quinoline-2-carboxyl­ato-κ2 N,O)tin(IV)

The Sn atom in the title compound, [Sn(CH3)(C6H5)(C10H6NO2)Cl], shows a distorted C2SnNOCl trigonal-bipyramidal coordination; the apical sites are occupied by the N and Cl atoms

Bis(μ-quinolin-8-olato)-κ3 N,O:O;κ3 O:N,O-bis­[chloridomethyl­phenyl­tin(IV)]

The SnIV atom in the centrosymmetric dinculear title compound, [Sn2(CH3)2(C6H5)2(C9H6NO)2Cl2], shows a trans-C2SnNO2Cl distorted octa­hedral coordination [C–Sn–C = 157.83 (8)°]. The quinolin-8-olate anion chelates to the Sn atom; its O atom also binds to the inversion-related Sn atom, forming the dinuclear compound. In the crystal structure, weak inter­molecular C—H⋯Cl hydrogen bonding links the mol­ecules, forming supra­molecular chains running along [100]