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991.
The algebraic structure for creation and annihilation operators defined on orthogonal orbitals is generalized to permit easy development of bound‐state techniques involving the use of non‐Hermitian Hamiltonians arising from the use of complex‐scaling or complex‐absorbing potentials in the treatment of electron scattering resonances. These extensions are made possible by an orthogonal transformation of complex biorthogonal orbitals and states as opposed to the customary unitary transformation of real orthogonal orbitals and states and preserve all other formal and numerical simplicities of existing bound‐state methods. The ease of application is demonstrated by deriving the modified equations for implementation of a quadratically convergent multiconfigurational self‐consistent field (MCSCF) method for complex‐scaled Hamiltonians but the generalizations are equally applicable for the extension of other techniques such as single and multireference coupled cluster (CC) and many‐body perturbation theory (MBPT) methods for their use in the treatment of resonances. This extends the domain of applicability of MCSCF, CC, MBPT, and methods based on MCSCF states to an accurate treatment of resonances while still using L2 real basis sets. Modification of all other bound‐state methods and codes should be similarly straightforward. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 相似文献
992.
J.S. Yadav B.V.S. Reddy P. Murali Krishna Reddy Manoj K. Gupta 《Tetrahedron letters》2005,46(49):8493-8495
Ethers undergo smooth cleavage with acyl chlorides in the presence of a catalytic amount of elemental iodine under extremely mild conditions to give the corresponding halo esters. This new procedure offers significant advantages such as high conversions, short reaction times and enhanced selectivity together with mild reaction conditions, which makes it an attractive strategy. 相似文献
993.
While the developments of additive manufacturing (AM) techniques have been remarkable thus far, they are still significantly limited by the range of printable, functional material systems that meet the requirements of a broad range of industries; including the health care, manufacturing, packaging, aerospace, and automotive industries. Furthermore, with the rising demand for sustainable developments, this review broadly gives the reader a good overview of existing AM techniques; with more focus on the extrusion-based technologies (fused deposition modeling and direct ink writing) due to their scalability, cost efficiency and wider range of material processability. It then goes on to identify the innovative materials and recent research activities that may support the sustainable development of extrusion-based techniques for functional and multifunctional (4D printing) part and product fabrication. 相似文献
994.
Leji Latheef E. Manoj M. R. Prathapachandra Kurup 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(1):o16-o18
The title compound, C14H19N3OS, is in the thioketo form, with the thione S and hydrazine N atoms cis with respect to each other so that the S atom is involved in inter‐ and intramolecular hydrogen bonds simultaneously. Intermolecular C—H⋯S and C—H⋯O hydrogen bonds result in one‐dimensional polymeric chains of molecules along the a axis. A weak C—H⋯π ring interaction binds the polymeric chains together. 相似文献
995.
The reactions of 6-[(dimethylamino)methylene]aminouracil 1, with various heterocumulenes such as aryl isocyanates and isothiocyanates give rise to novel pyrimido[4,5-d]pyrimidines in excellent yields, after elimination of dimethylamine from the (1:1) cycloadducts and tautomerisation. This procedure provides a convenient method for direct synthesis of pyrimido[4,5-d]pyrimidine derivatives under thermal conditions. 相似文献
996.
J.S. Yadav B.V.S. Reddy Gakul Baishya S.J. Harshavardhan Ch. Janardhana Chary Manoj Kumar Gupta 《Tetrahedron letters》2005,46(20):3569-3572
Alkenes undergo smooth bromo- and iodohydroxylation with N-bromo- and N-iodosuccinimides/water, respectively, using the air and moisture stable ionic liquid [bmim]BF4 as a novel recyclable reaction medium in high to quantitative yields. N-Halosuccinimides show enhanced reactivity in ionic liquids thereby reducing the reaction times and improving the yields considerably. 相似文献
997.
Sharma RC Thakur SN Lin KC 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2004,60(8-9):1889-1893
The A3Pi1u<--X1Sigmag+ photoacoustic spectrum of Br2 vapor has been studied and vibronic analysis performed using earlier data available for this system of bands from optical spectroscopy in the region 665-720 nm. The vibronic levels involved in these transitions are 4< or =v'< or =21 and 1< or =v'< or =4. The relative photoacoustic intensities of the vibronic bands have been used in estimating the non-radiative relaxation rate from vibrational levels of A3Pi(1u) state. The non-radiative relaxation is found to be a nonlinear function of the upper state vibrational quantum number. The radiative rate constants for the A3Pi(1u) state vibrational levels have been compared with the corresponding non-radiative constants obtained from present work. Non-radiative decay rate constants for the vibrational levels of A3Pi(1u) state have been experimentally determined for the first time from photoacoustic spectrum of Br2 vapor in the extreme red region. 相似文献
998.
Arfat Anis A.K. Banthia S. Monda A.K. Thakur 《高分子科学》2006,(5):449-456
Hybrid proton conducting membranes of poly(vinyl alcohol) (PVA) and phosphomolybdic acid (PMA) were prepared by solution casting method. The effect of PMA doping and PVA crosslinking density on the membrane properties and proton conductivity were investigated. The crosslinking reaction between the hydroxyl group of PVA and the aldehyde group of glutaraldehyde (GA) was characterized by IR spectroscopy. Proton conductivity of the membranes increases with an increase in concentration of the doped PMA and also with an increase in crosslinking density of the membranes. Proton conductivity results indicate that a significant amount of PMA was maintained in the membranes even after several hours of immersion in water. A maximum conductivity of 0.0101 S cm^-1 was obtained for the membrane with 33.3 wt% PMA and crosslinking density of 5.825 mol%. X-ray diffraction studies were carried out to investigate the influence of PMA doping and crosslinking density on the nature of the membranes. These properties make them very good candidates for polymer electrolyte membranes for direct methanol fuel cell application. 相似文献
999.
1000.
Manoj Kumar Palnati Naveen Baindla Parthasarathy Tigulla 《Journal of solution chemistry》2018,47(6):975-992
The charge transfer complex of benzhydryl piperazine as donor with the π-acceptor 2,3-dichloro-5,6-dicyano-p-benzoquinone has been studied spectrophotometrically in acetonitrile medium at different temperatures. On mixing the donor with acceptor, a reddish brown colored charge transfer complex is formed. Electronic absorption spectra of the complex show charge transfer bands at 587, 546 and 457 nm. The molecular composition of the complex was studied by applying Job’s continuous variation and spectrophotometric titration methods. These results support the formation of the complex in a 1:2 ratio. The Benesi–Hildebrand equation has been applied to compute the formation constant and molecular extinction coefficient. Thermodynamic parameters of the charge transfer complexation reaction (standard entropy, standard enthalpy and standard Gibbs free energy) have been calculated. The results of the spectrophotometric study demonstrated that the charge transfer complex formation is endothermic. The computational studies of the charge transfer complex were performed by using the Gaussian 09 W package of programs. The bond lengths, bond angles, dihedral angles, Mulliken atomic charges, molecular electrostatic potential maps and characterization of the highest occupied molecular orbital and lowest unoccupied molecular orbital surfaces of charge transfer complex were computed. 相似文献