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排序方式: 共有262条查询结果,搜索用时 11 毫秒
1.
S.K. Mahapatra B.K. Dandapat 《Journal of Quantitative Spectroscopy & Radiative Transfer》2006,102(2):277-292
The current study addresses the mathematical modeling aspects of coupled conductive and radiative heat transfer in the presence of absorbing, emitting and isotropic scattering gray medium within two-dimensional square enclosure. A blended method where the concepts of modified differential approximation employed by combining discrete ordinate method and spherical harmonics method, has been developed for modeling the radiative transport equation. The gray participating medium is bounded by isothermal walls of two-dimensional enclosure which are considered to be opaque, diffuse and gray. The effect of various influencing parameters i.e., radiation-conduction parameter, surface emissivity, single scattering albedo and optical thickness has been illustrated. The adaptability of the present method has also been addressed. 相似文献
2.
J. Pal C. C. Dey S. Bose B. K. Sinha M. B. Chatterjee D. P. Mahapatra 《Zeitschrift für Physik A Hadrons and Nuclei》1987,356(3):281-286
The analogue of the 0+ ground state in 118Sn has been observed in the compound nucleus 118Sb through 117Sn(p,n γ) 117Sb reaction. The neutron decays of this analogue resonance have been studied from the deexciting γ-rays of the residual nucleus 117Sb. From off resonance excitation functions, spin assignments have been made to states in 117Sb, on the basis of Hauser-Feshbach formalism. The resonance parameters of the isobaric analogue resonance have been determined, including the total, proton and neutron decay widths. 相似文献
3.
The site of incorporation of solubilizates in sodium dodecyl sulfate (SDS) micellar systems has been investigated by proton NMR spectroscopy. The solubilizate molecules chosen for the present study are phenol, 4-methylphenol, 4-allyl-2-methoxyphenol, anisole, 4-methylanisole, 4-propenylanisole, 1,8-cineole, and limonene. These molecules possess a wide variety of functional groups with different degrees of hydrophilic/hydrophobic character and are thereby solubilized at different micellar locations. Aromatic compounds, especially those having a phenolic-OH group, showed a large upfield shift of SDS methylene protons that are closely linked to the terminal sulfate groups. Additionally, in the case of phenolic compounds, the unresolved signals of the nine straight-chain bulk methylene protons of SDS are split into a broad doublet with uneven intensity. This splitting of methylene protons was found to be dependent on the concentration of the substrate. Based on these observations, probable solubilization sites and orientation of the substrate molecule within the micelles are discussed. Phenolic compounds, being the most hydrophilic among the present set, reside at the hydrophilic/hydrophobic boundary of micelle-water interface and thus influence the resonances of SDS protons the most. Aromatic methoxy and aliphatic compounds, being relatively more hydrophobic in nature, reside inside the micellar core and thereby result in smaller shifts. Copyright 2000 Academic Press. 相似文献
4.
Mahapatra S Vallet V Woywod C Köppel H Domcke W 《The Journal of chemical physics》2005,123(23):231103
Electronic and nuclear motions on intersecting potential energy surfaces are often intricately mixed and the spectrum can become very complex. Here we choose the strongly coupled Jahn-Teller system CH3F+ as a prototype example, and establish the importance of intermode coupling terms on multimode vibronic dynamics. The theoretical approach consists of a full second-order diabatic vibronic Hamiltonian, constructed from high-quality electronic structure calculations. Our results compare amazingly well with the experimental data. This highlights the success of the present theoretical approach in explaining the complex structure of vibronic spectra, ubiquitous in molecular systems. 相似文献
5.
Das DD Mahapatra R Pradhan J Das SN Thakur RS 《Journal of colloid and interface science》2000,232(2):235-240
Removal of hexavalent chromium from aqueous medium by using activated cow dung carbon was studied. Cow dung was carbonized and activated by treating with concentrated H(2)SO(4) followed by heating for 24 h at 120 degrees C. The extent of adsorption was studied as a function of pH, contact time, amount of adsorbent, concentration of adsorbate, and temperature. At lower pH (<3.5), the prepared sorbent was capable of removing approximately 90% Cr(VI) at 5 ppm concentration from aqueous synthetic solution. The dynamics of migration of the sorbate ions from the bulk onto the sorbent surface was studied and the results obtained under various experimental conditions were found to follow standard adsorption isotherms. The reaction kinetics was found to be of first order. Copyright 2000 Academic Press. 相似文献
6.
Jayachander Rao B Mahapatra S Köppel H Jungen M 《The Journal of chemical physics》2005,123(13):134325
The static and dynamic aspects of the Jahn-Teller (JT) interactions in the 3p(E') and 3d(E") Rydberg electronic states of H3 are analyzed theoretically. The static aspects are discussed based on recent ab initio quantum chemistry results, and the dynamic aspects are examined in terms of the vibronic spectra and nonradiative decay behavior of these states. The adiabatic potential-energy surfaces of these degenerate electronic states are derived from extensive ab initio calculations. The calculated adiabatic potential-energy surfaces are diabatized following our earlier study on this system in its 2p(E') ground electronic state. The nuclear dynamics on the resulting conically intersecting manifold of electronic states is studied by a time-dependent wave-packet approach. Calculations are performed both for the uncoupled and coupled state situations in order to understand the importance of nonadiabatic interactions due to the JT conical intersections in these excited Rydberg electronic states. 相似文献
7.
Sushanta Saha Prodyut Kumar Sarkar Ambikesh Mahapatra 《Transition Metal Chemistry》2006,31(3):389-395
The reaction between Pd(N,N′)Cl2 [N,N′ ≡ 1-alkyl-2-(arylazo)imidazole (N,N′) and picolinic acid (picH) have been studied spectrophotometrically at λ = 463 nm in MeCN at 298 K. The product is [Pd(pic)2] which has been verified by the synthesis of the pure compound from Na2[PdCl4] and picH. The kinetics of the nucleophilic substitution reaction have been studied under pseudo-first-order conditions.
The reaction proceeds in a two-step-consecutive manner (A → B → C); each step follows first order kinetics with respect to
each complex and picH where the rate equations are: Rate 1 = {k′0 + k′2[picH]0} × [Pd(N,N′)Cl2] and Rate 2 = {k′′0 + k′′2[picH]0}[Pd(N,O)(monodentate N,N′)Cl2] such that the first step second order rate constant (k′2) is greater than the second step second order rate constant (k′′2). External addition of Cl− (as LiCl) suppresses the rate. Increase in π-acidity of the N,N′ ligand, increases the rate. The reaction has been studied
at different temperatures and the activation parameters (Δ‡H° and Δ‡S°) were calculated from the Eyring plot. 相似文献
8.
Kalyan Kali Sen Gupta Ambikesh Mahapatra Balaram Ghosh 《Transition Metal Chemistry》1991,16(5):500-502
Summary The reactivities of - and -glycerophosphates towards MnO
4
–
in HClO4 medium have been examined. The reactions between glycerophosphates and MnO
4
–
are first order with respect to [glycerophosphate], [MnO
4
–
] and [H+]. There is no evidence for cleavage of the C–O–P bond rather than the terminal –CH2OH group being oxidized to the respective phosphoglyceraldehyde. 相似文献
9.
Nucleophilic substitution of Pd(RaaiR′)Cl2 [(RaaiR′ = 1-alkyl-2-(arylazo)imidazole, p-R-C6H4-N=N-C3H2NN-1-R′; where R = H(a)/ Me(b)/ Cl(c) and R′ = Et(1)/Bz(2)] with 2-Mercaptopyridine (2-SH-Py) in acetonitrile (MeCN) at 298 K, to form [Pd2(2-S-Py)4], has been studied spectrophotometrically under pseudo-first-order conditions and the analyses support the nucleophilic association
path. The reaction follows the rate law, Rate = {k
0 + k [2-SH-Py]
0
2
}[Pd(RaaiR′)Cl2]: first order in Pd(RaaiR′)Cl2 and second order in 2-SH-Py. The rate of the reaction follows the order: Pd(RaaiEt)Cl2
(1) < Pd(RaaiBz)Cl2
(2) and Pd(MeaaiR′)Cl2 (b) < Pd(HaaiR′)Cl2 (a) < Pd(ClaaiR′)Cl2 (c). External addition of Cl− (LiCl) and HCl suppresses the rate (Rate ∝ 1/[Cl−]0 & ∝1/[HCl]0). The reactions have been studied at different temperatures (293–308 K) and activation parameters (Δ‡ H° and Δ ‡ S°) of the reactions were calculated from the Eyring plot and support the proposed mechanism. 相似文献
10.
Lan Z Domcke W Vallet V Sobolewski AL Mahapatra S 《The Journal of chemical physics》2005,122(22):224315
The photoinduced hydrogen elimination reaction in phenol via the conical intersections of the dissociative 1pi sigma* state with the 1pi pi* state and the electronic ground state has been investigated by time-dependent quantum wave-packet calculations. A model including three intersecting electronic potential-energy surfaces (S0, 1pi sigma*, and 1pi pi*) and two nuclear degrees of freedom (OH stretching and OH torsion) has been constructed on the basis of accurate ab initio multireference electronic-structure data. The electronic population transfer processes at the conical intersections, the branching ratio between the two dissociation channels, and their dependence on the initial vibrational levels have been investigated by photoexciting phenol from different vibrational levels of its ground electronic state. The nonadiabatic transitions between the excited states and the ground state occur on a time scale of a few tens of femtoseconds if the 1pi pi*-1pi sigma* conical intersection is directly accessible, which requires the excitation of at least one quantum of the OH stretching mode in the 1pi pi* state. It is shown that the node structure, which is imposed on the nuclear wave packet by the initial preparation as well as by the transition through the first conical intersection (1pi pi*-1pi sigma*), has a profound effect on the nonadiabatic dynamics at the second conical intersection (1pi sigma*-S0). These findings suggest that laser control of the photodissociation of phenol via IR mode-specific excitation of vibrational levels in the electronic ground state should be possible. 相似文献