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1.
2.
Santhosh P Gopalan A Vasudevan T 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2003,59(7):1427-1439
UV-visible spectroelectrochemical studies on copolymerization of diphenylamine (DPA) with ortho-methoxy aniline (OMA) were carried out for different feed ratios of DPA and OMA using indium tin oxide (ITO)-coated glass as working electrode. The UV-visible spectra show clear dependencies on the molar feed composition of DPA or OMA used in electropolymerization. Derivative cyclic voltabsorptogram (DCVA) was deduced at the wavelengths corresponding to the absorption by the intermediate species and used to confirm the intermediates generated during the electropolymerization. The composition of DPA and OMA in the copolymer for the copolymers synthesized with different molar feed ratios of DPA and OMA was determined by UV-visible spectroscopy. Reactivity ratios of DPA and OMA were deduced by using Fineman-Ross and Kelen-Tudos methods and correlated with spectroelectrochemical results. 相似文献
3.
Non-empirical SCF and CI calculations are reported for the HN2, free radical in various low-lying electronic states. The nature of the angular and N-N and N-H stretching potential curves of each of these species is investigated, including a study of the dissociative behavior of such states. The ground state is found to be only very slightly bound with respect to NH stretch, in contrast to what is observed for isoelectronic HCO, The vertical electronic spectrum of HN2, appears to be marked by a single long wavelength transition (1.95 eV) from the bent (124°) ‘A’ ground state to the linear 2Π excited species, but at least four other intra-valence and an additional n → 3s Rydberg species are indicated in the 5.5–8.0 eV absorbing region. 相似文献
4.
Numerical results for the ground state of the HN
2
+
and HCO+ molecular ions at their near equilibrium geometry, obtained by the complex molecular orbitals (CMO) method in the extended basis set, are reported. The CMO wavefunction of the HN
2
+
ion is compared with the CI wavefunction obtained in the same basis set. This reveals the nature of approximations inherent in the CMO method. A peculiar feature of the occupation numbers of the CMO natural orbitals is also explained.Alexander von Humboldt Fellow. On leave from the Institute Rudjer Bokovi, Zagreb, Croatia, Yugoslavia. 相似文献
5.
Cyclodextrin cavities have been intercalated in a layered metal hydroxide to create hydrophobic nanopockets within the galleries of the layered solid. Anthracene molecules have been included in the anchored cavities by partitioning from a polar solvent. The excitation-emission fluorescence spectra of the included anthracene show a total absence of Stokes shift. The orientational dynamics of the isolated, solvent-free anthracene molecules in the anchored cyclodextrin cavities have been probed by fluorescence anisotropy decay measurements. The results have been compared with those for anthracene included in cyclodextrin cavities in aqueous solutions. 相似文献
6.
Adsorption of n-hexane in zeolite-5A: a temperature-programmed desorption and IR-spectroscopic study
The adsorption and desorption of n-hexane over Zeolite-5A has been investigated as a function of loading using simultaneous Fourier transform infrared (FTIR)-temperature-programmed desorption (TPD) measurements. The TPD profiles show a second peak developing at lower temperatures when loading exceeds 16 hexane molecules per Zeolite-5A unit cell or two molecules per alpha-cavity of the Zeolite-5A structure. The infrared spectra rule out two types of adsorption sites as the origin of the two peaks in the TPD. Changes in the conformation of the adsorbed hexane as a function of loading and temperature were followed by monitoring the position of the methylene stretching modes in the infrared spectra. With increasing loading, the adsorbed hexane adopts a stretched trans conformation. These changes occur at loading levels below 12 hexane molecules per Zeolite-5A unit cell. No change is observed above this loading, ruling out any conformational change at loadings where the second peak is seen in the TPD. The second peak in the TPD arises, therefore, from a combination of steric repulsion and loss of translational entropy. 相似文献
7.
Krishnaswamy Vasudevan Sigrid D. Peyerimhoff Robert J. Buenker Wolf E. Kammer Hsiang-lin Hsu 《Chemical physics》1975,7(2):187-209
A series of ab initio calculations is reported for the ground and low-lying valence and Rydberg states of diimide N2H2. Symmetric bending potential curves for both the cis and trans forms of this system have been obtained at the SCF level of treatment. In addition Cl calculations have been carried out for the trans-diimide ground state equilibrium nuclear conformation, using a configuration selection procedure described elsewhere; an associated energy extrapolation scheme is also employed which enables the effective solution of secular equations with orders of up to 40000. The ensuing Cl wavefunctions are interpreted in the discussion and the corresponding calculated energy differences between the various electronic states are compared with experimental transition energy results for both diimide and for related systems such as trans-azomethane. A more detailed analysis of the observed absorption bands in the 1Bg-X1Ag transition in N2H2 is also given, making use of calculated potential curve data as well as the pertinent Cl vertical energy difference. The dipole-forbiddenness of the excitation process is thereupon concluded to result in a distinct non-verticality for this electronic band system, causing its absorption maximum to occur at a position some 0.6 eV to the blue of the so-called vertical transition, i.e., that for which maximum vibrational overlap is obtained. 相似文献
8.
R. Sathiyamoorthi P. Santhosh P. Shakkthivel T. Vasudevan 《Journal of Solid State Electrochemistry》2007,11(12):1665-1669
Layered Ti-doped lithiated nickel cobaltate, LiNi0.8Co0.2 − xTixO2 (where x = 0.01, 0.03, and 0.05) nanopowders were prepared by wet-chemistry technique. The structural properties of synthesized materials
were characterized by X-ray diffraction (XRD) and thermo-gravimetric/differential thermal analysis (TG/DTA). The morphological
changes brought about by the changes in composition of LiNi0.8Co0.2 − xTixO2 particles were examined through surface examination techniques such as scanning electron microscopy (SEM) and transmission
electron microscopy (TEM) analyses. Electrochemical studies were carried out using 2016-type coin cell in the voltage range
of 3.0–4.5 V (vs carbon) using 1 M LiClO4 in ethylene carbonate and diethyl carbonate as the electrolyte. Among the various concentrations of Ti-doped lithiated nickel
cobaltate materials, C/LiNi0.8Co0.17Ti0.03O2 cell gives stable charge–discharge features. 相似文献
9.
Cobalt (II) phthalocyanine (CoPc) molecules have been encapsulated within the supercage of zeolite-Y. The square-planar complex, being larger than the almost spherical cage, is forced to adopt a distorted geometry on encapsulation. A comparative spectroscopic and magnetic investigation of CoPc encapsulated in zeolite-Y and in the unencapsulated state is reported. These results supported by molecular modeling have been used to understand the nature and extent of the loss of planarity of CoPc on encapsulation. The encapsulated molecule is shown to be the trans-diprotonated species in which the center of inversion is lost due to distortions required to accommodate the square complex within the zeolite. Encapsulation also leads to an enhancement of the magnetic moment of the CoPc. This is shown to be a consequence of the nonplanar geometry of the encapsulated molecule resulting in an excited high-spin state being thermally accessible. 相似文献
10.
R. Jagannathan T. S. Santhanam R. Vasudevan 《International Journal of Theoretical Physics》1981,20(10):755-773
This paper analyzes the possible implications of interpreting the finitedimensional representations of canonically conjugate quantum mechanical position, and momentum operators of a particle consistent with Weyl's form of Heisenberg's commutation relation as the actual position, and momentum operators of the particle when it is confined to move within a finite spatial domain, and regarding the application of current quantum mechanical formalism based on Heisenberg's relation to such a situation as an asymptotic approximation. In the resulting quantum mechanical formalism the discrete and finite position and momentum spectra of a particle depend on its rest mass and the spatial domain of confinement. Such a finite-dimensional quantum mechanics may be very suitable for describing the physics of particles confined to move within very small regions of space. 相似文献