振动波包法模拟氢溴酸光解离动力学

研究了在零度和非零度时的双原子分子离子HBr⁺在不同包络函数的超快激光脉冲作用下的光解离动力学. 主要计算了HBr⁺电子基态时的参数. 利用从头算理论在CCSD/6-311++G(3df,2pd)水平计算了HBr+的势能值,用Morse参数模拟后,与非依时傅立叶格点哈密顿方法获得的束缚态振动能量本征值进行比较. 另外,探索了温度、脉冲包络函数和光强度对光解离过程的影响.     

Stopping power contribution due to target and projectile excitation/ionization: a comparative study

A comparative study of stopping power codes for different ions in compounds has been made by comparing the computed stopping power values using different codes with the corresponding experimental data. Two computer codes, semiempirical SRIM2006.02 and theoretical CasP3.2 have been used to evaluate and compare the stopping powers of different compounds for protons (125 KeV), helium (500 KeV) and lithium ion (175 KeV) projectiles. The energy behaviour of stopping power of various compounds for helium ion in the energy range (0.3–2.0 MeV) has been studied. The merits and demerits of the adopted formulations are highlighted. It has been observed that the calculation based on SRIM2006.02 provides the best agreement with the experimental data as compared to CasP3.2 code. The stopping power contribution due to target and projectile excitation/ionization at low energies has been evaluated and discussed with reference to CasP3.2 code. From these comparative studies it has been concluded that the target and projectile excitation-ionization increases the stopping power (>20%) at lower energies.     

Existence of unimodular elements in a projective module

(1) Let R be an affine algebra over an algebraically closed field of characteristic 0 with $\dim (R)=n$. Let P be a projective $A=R[T_1,?,T_k]$-module of rank n with determinant L. Suppose I is an ideal of A of height n such that there are two surjections $\alpha :P?I$ and $?:L\oplus A^{n?1}?I$. Assume that either (a) $k=1$ and $n\ge 3$ or (b) k is arbitrary but $n\ge 4$ is even. Then P has a unimodular element (see 4.1, 4.3).(2) Let R be a ring containing $\mathbb{Q}$ of even dimension n with height of the Jacobson radical of $R\ge 2$. Let P be a projective $R[T,T^{?1}]$-module of rank n with trivial determinant. Assume that there exists a surjection $\alpha :P?I$, where $I?R[T,T^{?1}]$ is an ideal of height n such that I is generated by n elements. Then P has a unimodular element (see 3.4).     

Mixed chelates of some trivalent lanthanide ions containing (trans-1,2-cyclhexylenedinitrilo)tetraacetate and norleucinate

Summary Formation constants of mixed chelates with (trans-1,2-cyclohexylenedinitrilo)tetra-acetate (DCTA) as primary ligand and norleucinate (nle) as secondary ligand with metal ions La(III), Ce(III), Pr(III), Sm(III), Gd(III), Tb(III), Dy(III), Er(III), and Yb(III) have been determined by the modified potentiometricpH titration method of Irving-Rossotti in aqueous medium at (295±1) K and fixed ionic strength of =0.1M (NaClO₄). Formation constants of binary complexes of the metal ions with the secondary ligand have also been determined under identical conditions. The mixed chelates were found to be more stable than the binary ones. The order of stabilities in terms of metal ions is La(III)Gd(III)

Gemischte Chelate einiger dreiwertiger Lanthanidenionen mit (trans-1,2-Cyclohexylendinitril)tetraacetat und Norleucinat

Zusammenfassung Es wurden die Komplexbildungskonstanten gemischter Chelate mit (trans-1,2-Cyclohexylendinitril)tetraacetat als Primärkomponente und Norleucinat als Sekundärkomponente mit den Metallionen La(III), Ce(III), Pr(III), Sm(III), Gd(III), Tb(III), Dy(III), Er(III) und Yb(III) mittels einer modifizierten potentiometrischen Titrationsmethode nach Irving-Rossotti in wäßrigem Medium bei (295±1) K und einer konstanten Ionenstärke von =0.1M (NaClO₄) bestimmt. Die Bildungskonstanten der binären Komplexe der Metallionen mit dem Sekundärliganden wurden ebenfalls unter identen Bedingungen bestimmt. Es wurde festgestellt, daß die gemischten Chelate stabiler sind als die binären. Die Stabilitätsreihenfolge bezüglich der Metallionen ist La(III)Gd(III)     

Further results on the Drazin inverse of even‐order tensors

The notion of the Drazin inverse of an even‐order tensors with the Einstein product was introduced, very recently [J. Ji and Y. Wei. Comput. Math. Appl., 75(9), (2018), pp. 3402‐3413]. In this article, we further elaborate this theory by establishing a few characterizations of the Drazin inverse and $\mathrm{??}$‐weighted Drazin inverse of tensors. In addition to these, we compute the Drazin inverse of tensors using different types of generalized inverses and full rank decomposition of tensors. We also address the solution of multilinear systems by using the Drazin inverse and iterative (higher order Gauss‐Seidel) method of tensors. Besides these, the convergence analysis of the iterative technique is also investigated within the framework of the Einstein product.     

Effect of Second Order Chemical Reaction on MHD Free Convective Radiating Flow over an Impulsively Started Vertical Plate

An attempt has been made to study laminar convective heat and mass transfer flow of an incompressible, viscous and electrically conducting fluid over an impulsively started vertical plate with conduction-radiation embedded in a porous medium in presence of transverse magnetic field. The influence of both second order chemical reaction and heat generation are taken into account. The governing coupled partial differential equations are solved by Crank-Nicolson method. The effects of important physical parameters on the velocity, temperature and concentration have been analyzed through graphs. The results of the present study agree well with the previous solutions. Applications of the present study are shown in material processing systems and different industries. The important findings of present study are: chemical reaction parameter acts as resistive force to reduce the velocity whereas heat source parameter enhances the velocity.     

Different shapes of tracks in phlogopite, biotite and soda lime glass

Etched track opening geometries in Biotite, Phlogopite and soda-lime glass irradiated with swift heavy ions [¹⁹⁷Au(11.64 MeV/n), ¹³⁶Xe(11.56 MeV/n), ⁵⁸Ni(11.56 MeV/n)] at different angle of incidence have been studied using appropriate chemical etching technique. Different geometries (Hexagonal, irregular polygon, triangular in case of Biotite and Phlogopite, and circular & elliptical in case of soda lime glass detector) of heavy ion tracks are reported in the present investigations using optical microscope. The different shapes of these heavy ions track geometries are found to be related with various target-projectile parameters (viz: type of projectiles, energy, stopping power, angle of incidence of the projectile, density of defects and its reactivity with etchant, etching conditions and chemical structure of the detectors). The dependence of different shapes of heavy ion tracks in isotropic and anisotropic medium on the variation of radiation damage densities along the ion trajectories have also been discussed in the present paper.      

Characterization and reactivity study of non-heme high-valent iron–hydroxo complexes

A terminal Fe^IIIOH complex, [Fe^III(L)(OH)]²⁻ (1), has been synthesized and structurally characterized (H₄L = 1,2-bis(2-hydroxy-2-methylpropanamido)benzene). The oxidation reaction of 1 with one equiv. of tris(4-bromophenyl)ammoniumyl hexachloroantimonate (TBAH) or ceric ammonium nitrate (CAN) in acetonitrile at −45 °C results in the formation of a Fe^IIIOH ligand radical complex, [Fe^III(L˙)(OH)]⁻ (2), which is hereby characterized by UV-visible, ¹H nuclear magnetic resonance, electron paramagnetic resonance, and X-ray absorption spectroscopy techniques. The reaction of 2 with a triphenylcarbon radical further gives triphenylmethanol and mimics the so-called oxygen rebound step of Cpd II of cytochrome P450. Furthermore, the reaction of 2 was explored with different 4-substituted-2,6-di-tert-butylphenols. Based on kinetic analysis, a hydrogen atom transfer (HAT) mechanism has been established. A pK_a value of 19.3 and a BDFE value of 78.2 kcal/mol have been estimated for complex 2.

One-electron oxidation of an Fe^III–OH complex (1) results in the formation of a Fe^III–OH ligand radical complex (2). Its reaction with (C₆H₅)₃C˙ results in the formation of (C₆H₅)₃COH, which is a functional mimic of compound II of cytochrome P450.     

HPTLC Determination of Swertiamarin and Amarogentin in Swertia Species from the Western Himalayas

JPC – Journal of Planar Chromatography – Modern TLC - A high-performance thin-layer chromatographic (HPTLC) method has been established for simple and rapid quantification of two...