Short wavelength operation of the CH3F Raman FIR laser

Using the isotopic species¹³CH₃F in the methyl-fluoride Raman laser, we have observed kilowatt-level laser pulses which can be tuned over a series of intervals that are centered on pure-rotational transitions in thev ₃ ground state with initial-state J values between 35 and 43, inclusively. Taken together, these tuning intervals cover 35% of the spectrum between 142 and 174 m. Several straightforward improvements in the experimental setup, including the use of isotopically purer¹³CH₃F, should enhance the spectral coverage in this region.     

Plasma-maser instability of the ion acoustics wave in the presence of lower hybrid wave turbulence in inhomogeneous plasma

A theoretical study is made on the generation mechanism of ion acoustics wave in the presence of lower hybrid wave turbulence field in inhomogeneous plasma on the basis of plasma-maser interaction. The lower hybrid wave turbulence field is taken as the low-frequency turbulence field. The growth rate of test high frequency ion acoustics wave is obtained with the involvement of spatial density gradient parameter. A comparative study of the role of density gradient for the generation of ion acoustics wave on the basis of plasma-maser effect is presented. It is found that the density gradient influences the growth rate of ion acoustics wave.     

Comparison of all sites for Ti substitution in zeolite TS-1 by an accurate embedded-cluster method

We studied the preferential location of Ti centers in the framework of the Ti-containing MFI zeolite TS-1 using a hybrid DFT/MM embedding method developed recently. This "covalent elastic polarizable environment" (covEPE) cluster embedding allows a complete and self-consistent treatment of solid covalent systems such as zeolites. For the present study, we used a gradient-corrected density functional approach. The resulting structural features of both Si- and Ti-substituted forms of the zeolite framework fit well with available experimental information. The calculated substitution energy of Ti at the 12 crystallographically different tetrahedral sites of the MFI structure vary within 19 kJ/mol with T12 and T2 as most and least preferred sites, respectively. On the basis of these computational results and the preferential sites for Ti substitution reported from different experimental investigations, we concluded that the Ti distribution in the TS-1 framework is not governed by the thermodynamic stability of the pure material.     

Hybrid density functional∕molecular mechanics studies on activated adsorption of oxygen on zeolite supported gold monomer

Density functional theory calculations on oxygen adsorption over gas phase and faujasite supported Au monomer has been studied using hybrid quantum mechanics∕molecular mechanics method, surface integrated molecular orbital molecular mechanics implemented in GAMESS package. Three different oxidation states of Au (0, +1, +3) and three different adsorption modes viz., top, bridge, and dissociative adsorption of oxygen have been considered in our calculations. Redshift in the ν(O-O) value from that in gas phase O(2) indicates activation of O(2) upon adsorption over faujasite supported gold monomer. The activation of O(2) is an important step in the catalytic oxidation of CO. The presence of adsorbed O(2) increases the interaction of the Au monomer with the faujasite support. In faujasite supported cationic Au monomer, O(2) preferably remains bridge bonded to Au rather than being dissociated.     

Eisenstein series and Ramanujan-type series for 1/π

Using certain representations for Eisenstein series, we uniformly derive several Ramanujan-type series for 1/π.     

Generalized Frobenius partitions with 6 colors

We present the generating function for \(c\phi _6(n)\), the number of generalized Frobenius partitions of \(n\) with \(6\) colors, in terms of Ramanujan’s theta functions and exhibit \(2\), and \(3\)-dissections of it that yield the congruences \(c\phi _6(2n+1)\equiv 0~(\text {mod}~4)\), \(c\phi _6(3n+1)\equiv 0~(\text {mod}~3^2)\) and \(c\phi _6(3n+2)\equiv 0~(\text {mod}~3^2)\).     

Microwave Assisted Catalytic Protection and Deprotection of Alcohols with 3,4-Dihydro-2H-Pyran

Protection of alcohols as their 2-tetrahydropyranyl ethers and their subsequent hydrolysis can be easily achieved through a microwave irradiated reaction catalysed by iodine.     

Catalytic Activities of Au6, , and Clusters for CO oxidation: A density functional study

We have studied the CO oxidation over neutral, anionic, and cationic gold hexamer clusters using density functional theory which elucidates the effect of cluster charge state on the catalytic activity. Herein, we have considered the conventional bimolecular Langmuir–Hinshelwood mechanism with coadsorbed CO and O₂ at the neighboring sites in all the clusters. Among the three clusters, entails lower barriers during the various steps of the oxidation mechanism. The stability of all the species including the transition states with respect to the interacting species in indicates no thermal activation. Our study suggests better catalytic activity of as compared to the neutral and cationic counterparts. © 2014 Wiley Periodicals, Inc.