204 resultados para B3LYP level


Relevância:

20.00% 20.00%

Publicador:

Resumo:

The relationship between the penetration depth and the level and distribution of chromosomal aberration of the root tip cells were investigated by exposure of the superposed tomato seeds to 80 MeV/u carbon ions. The results showed that on the entrance of the beam the chromosomal aberration level was low. Damage such as breaks and gaps were dominant. At the Bragg peak, the chromosomal aberration level was high. The yields of dicentrics, rings and disintegrated small chromosomes increased but the yields of breaks and gaps decreased. These results are consistent with the distribution of the physical depth dose pro. le of carbon ions. It is effective to deposit the Bragg peak on the seeds to induce hereditary aberration in the mutation breeding with heavy ions.

Relevância:

20.00% 20.00%

Publicador:

Resumo:

he first order perturbations of the energy levels of a stationary hydrogen atom in a static external gravitational field, with Schwarzschild metric, are investigated. The energy shifts are calculated for the relativistic 1S, 2S, 2P, 3S, 3P, 3D, 4S, 4P, 4D, and 4F levels. The results show that the energy-level shifts of the states with total angular momentum quantum number 1/2 are all zero, and the ratio of absolute energy shifts with total angular momentum quantum number 5/2 is 145. This feature can be used to help us to distinguish the gravitational effect from other effects.

Relevância:

20.00% 20.00%

Publicador:

Resumo:

The excitation functions of elastic scattering proton which were measured with inverse kinematics of elastic resonance scattering reactions in GANIL and MSU have been fitted by the multi-energy level R-matrix theory. The final result shows that the new energy levels order for nucleus N-11 should be 1/2(+), 1/2(-), 5/2(+), 3/2(+), 3/2(-), 5/2(+), 7/2(-), which is consistent with the experimental results of Be-11 (the mirror nucleus of N-11) and the theoretical calculation of N-11 with GCM theory.

Relevância:

20.00% 20.00%

Publicador:

Resumo:

High-spin states in the odd-odd nucleus I-128 are investigated via the Sn-124(Li-7,3n)I-128 reaction at 28 and 32 MeV beam energies. A new level scheme of I-128 is established up to high-spin states at I-pi = 16, including 48 levels and 72 gamma transitions. The present level scheme is largely different from the one in a recent publication due to identification of several doublet and triplet gamma transitions and their proper placements in the level scheme. The high-spin level structure exhibits no obvious collective properties and is possibly associated with two and multi-quasiparticle configurations.

Relevância:

20.00% 20.00%

Publicador:

Resumo:

On the basis of previous work, the hyperfine-induced 3s3p P-3(2) -> 3s(2) S-1(0) E1 transition probabilities of Mg-like ions were further calculated using the GRASP2K package based on the multiconfiguration Dirac-Hartree-Fock method. The contribution to the lifetime of the P-3(2) level from the 3s3p P-3(2) -> 3s(2) S-1(0) hyperfine-induced E1, 3s3p P-3(2) -> 3s3p P-3(1) M1, 3s3p P-3(2) -> 3s(2) S-1(0) M2 and 3s3p P-3(2) -> 3s3p P-3(0,1) E2 transition was discussed in detail. It was found that hyperfine interaction has an obvious effect on the lifetime at the beginning of the Mg-like isoelectronic sequence.

Relevância:

20.00% 20.00%

Publicador:

Resumo:

In this paper, we have carried out a theoretical study on the addition of HCN to methanimine with formamidine or formamide using second-order Moller-Plesset perturbation (MP2) method with 6-31 + G(d,p) basis sets. At MP2 level. a high-energy, intermediate has been located for each pathway. The addition of HCN to methanimine with formamidine has the lowest free energy barrier according to the calculations at MP2 level. (C) 2004 Elsevier B.V. All rights reserved.

Relevância:

20.00% 20.00%

Publicador:

Resumo:

The behaviors of double proton transfer (DPT) occurring in a representative glycinamide-formamidine complex have been investigated employing the B3LYP/6-311++G** level of theory. Computational results suggest that the participation of a formamidine molecule favors the proceeding of the proton transfer (PT) for glycinamide compared with that without mediator-assisted case. The DPT process proceeds with a concerted mechanism rather than a stepwise one since no zwitterionic complexes have been located during the DPT process. The barrier heights are 14.4 and 3.9 kcal/mol for the forward and reverse directions, respectively. However, both of them have been reduced by 3.1 and 2.9 kcal/mol to 11.3 and 1.0 kcal/mol with further inclusion of zero-point vibrational energy (ZPVE) corrections, where the lower reverse barrier height implies that the reverse reaction should proceed easily at any temperature of biological importance. Additionally, the one-electron oxidation process for the double H-bonded glycinamide-formamidine complex has also been investigated. The oxidated product is characterized by a distonic radical cation due to the fact that one-electron oxidation takes place on glycinamide fragment and a proton has been transferred from glycinamide to formamidine fragment spontaneously. As a result, the vertical and adiabatic ionization potentials for the neutral double H-bonded complex have been determined to be about 8.46 and 7.73 eV, respectively, where both of them have been reduced by about 0.79 and 0.87 eV relative to those of isolated glycinamide due to the formation of the intermolecular H-bond with formamidine. Finally, the differences between model system and adenine-thymine base pair have been discussed briefly.

Relevância:

20.00% 20.00%

Publicador:

Resumo:

The structures, properties and electron transfer reactivity of the ClO/ClO+ coupling system are studied in this paper at ab initio (HF and MP2) levels and the density functional theory (DFT: B3LYP, B3P86, B3PW91) levels employing 6311 + G(3df) basis set and on the basis of the golden-rule of the time-dependent perturbation theory. Investigations indicate that the results got from the B3LYP method employing 6-311 + G(3df) basis set is in excellent agreement with the experiment. The activation energies, the stabilization energies and the electronic coupling matrix elements have also been calculated by using the B3LYP/6-311 + G(3df) method, and then the electron transfer rates are determined at this level. The electronic coupling matrix element of EC.6 is very small, only 0.03 kcal/mol, while that of EC.7 is the biggest, being 12.41 kcal/mol, the corresponding electron transfer rate is also the fastest among these seven encounter complexes. The averaged electron transfer rate is about 1.672 X 10(11) M-1 s(-1). It is indicated that the structures optimized by B3LYP method are more reliable than the results got from the other four methods. It also testified that the electronic coupling matrix element is the vital factor that significantly affects the electron transfer rate. (C) 2003 Elsevier B.V. All rights reserved.

Relevância:

20.00% 20.00%

Publicador:

Resumo:

Ion - molecule complexes of magnesium cation with ethyl isocyanate were produced in a laser- ablation supersonic expansion nozzle source. Photo- induced reactions in the 1: 1 complexes have been studied in the spectral range of 230 - 410 nm. Photodissociation mass spectrometry revealed the persistent product Mg+ from nonreactive quenching throughout the entire wavelength range. As for the reactive channels, the photoproducts, Mg+OCN and C2H5+, were produced only in the blue absorption band of the complex with low yields. The action spectrum of Mg+(OCNC2H5) consists of two pronounced peaks on the red and blue sides of the Mg+ 3(2)P <-- 3(2)S atomic transition. The ground state geometry of Mg+ - OCNC2H5 was fully optimized at B3LYP/6- 31 - G** level by using GAUSSIAN 98 package. The calculated absorption spectrum of the complex using the optimized structure of its ground state agrees well with the observed action spectrum. Photofragment branching fractions of the products are almost independent of the photolysis photon energy for the 3P(x,y,z) excitations. The very low branching ratio of reactive products to nonreactive fragment suggests that evaporation is the main relaxation pathway in the photo- induced reactions of Mg+ (OCNC2H5). (C) 2003 American Institute of Physics.

Relevância:

20.00% 20.00%

Publicador:

Resumo:

The structures, properties and electron transfer reactivity of the ClO/ClO- coupling system are studied in this paper at ab initio (UHF and UMP2) levels and the Density Functional Theory (DFT: UB3LYP, UB3P86, UB3PW91) levels employing 6311 + G(3df) basis set and on the basis of the Golden-rule of the time-dependent perturbation theory. Investigations indicate that the results obtained using the UB3LYP method employing 6-311 + G(3df) basis set is in excellent agreement with the experiment. For this coupling system, six stable coupling modes have been found which correspond to six different encounter complexes and denote six different electron transfer mechanism: four O-O directly linked structures (one collinear: D-h, one anti-parallel: C-s, two twist: C-2) and two Cl-O linked structures (cis- and anti- C-s structures). The activation energies, the stabilization energies and the electronic coupling matrix elements have also been calculated for the electron transfer reactions via these six different mechanism at the UB3LYP/6-311 + G(3df) level, and then the electron transfer rates are determined at the same level. The most favorable coupling mode to the electron transfer is the anti-parallel mechanism. The averaged electron transfer rate is about 5.58 X 10(11) M-1 s(-1). It is also implied that the B3LYP method can give more reasonable results for the electron transfer reactivity of this system. (C) 2003 Elsevier B.V. All rights reserved.

Relevância:

20.00% 20.00%

Publicador:

Resumo:

Expansion of economic activities, urbanisation, increased resource use and population growth are continuously increasing the vulnerability of the coastal zone. This vulnerability is now further raised by the threat of climate change and accelerated sea level rise. The potentially severe impacts force policy-makers to also consider long-term planning for climate change and sea level rise. For reasons of efficiency and effectiveness this long-term planning should be integrated with existing short-term plans, thus creating an Integrated Coastal Zone Management programme. As a starting point for coastal zone management, the assessment of a country's or region's vulnerability to accelerated sea level rise is of utmost importance. The Intergovernmental Panel on Climate Change has developed a common methodology for this purpose. Studies carried out according to this Common Methodology have been compared and combined, from which general conclusions on local, regional and global vulnerability have been drawn, the latter in the form of a Global Vulnerability Assessment. In order to address the challenge of coping with climate change and accelerated sea level rise, it is essential to foresee the possible impacts, and to take precautionary action. Because of the long lead times needed for creating the required technical and institutional infrastructures, such action should be taken in the short term. Furthermore, it should be part of a broader coastal zone management and planning context. This will require a holistic view, shared by the different institutional levels that exist, along which different needs and interests should be balanced.

Relevância:

20.00% 20.00%

Publicador:

Resumo:

During the Last Glacial Maximum, ice sheets covered large areas in northern latitudes, and global temperatures were significantly lower than today. But few direct estimates exist of the volume of the ice sheets, or the timing and rates of change during their advance and retreat. Here we analyze four distinct sediment facies in the shallow, tectonically stable Bonaparte Gulf, Australia - each of which is characteristic of a distinct range in sea level - to estimate the maximum volume of land-based ice during the last glaciation and the timing of the initial melting phase. We use faunal assemblages and preservation status of the sediments to distinguish open marine, shallow marine, marginal marine and brackish conditions, and estimate the timing and the mass of the ice sheets using radiocarbon dating and glacio-hydroisostatic modelling. Our results indicate that from at least 22,000 to 19,000 (calendar) years before present, land-based ice volume was at its maximum, exceeding today's grounded ice sheets by 52.5 x 10 exp 6 cu km. A rapid decrease in ice volume by about 10 percent within a few hundred years terminated the Last Glacial Maximum at 19,000 +/- 250 years.

Relevância:

20.00% 20.00%

Publicador:

Resumo:

This paper presents a new region-based unified tensor level set model for image segmentation. This model introduces a three-order tensor to comprehensively depict features of pixels, e.g., gray value and the local geometrical features, such as orientation and gradient, and then, by defining a weighted distance, we generalized the representative region-based level set method from scalar to tensor. The proposed model has four main advantages compared with the traditional representative method as follows. First, involving the Gaussian filter bank, the model is robust against noise, particularly the salt-and pepper-type noise. Second, considering the local geometrical features, e. g., orientation and gradient, the model pays more attention to boundaries and makes the evolving curve stop more easily at the boundary location. Third, due to the unified tensor pixel representation representing the pixels, the model segments images more accurately and naturally. Fourth, based on a weighted distance definition, the model possesses the capacity to cope with data varying from scalar to vector, then to high-order tensor. We apply the proposed method to synthetic, medical, and natural images, and the result suggests that the proposed method is superior to the available representative region-based level set method.