Golden-rule treatment on the ClO/ClO+ electron-transfer system

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.

Theoretical study on the ClO/ClO- system electron-transfer reactivity by the golden-rule

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.

Theoretical estimation of thermodynamic properties of the system PS/PPO on the basis of modified combining rule of Sanchez-Lacombe lattice fluid model

The three scaling parameters described in Sanchez-Lacombe lattice fluid theory (SLLFT), T*, P* and rho* of pure polystyrene (PS), pure poly(2,6-dimethyl-1,4-phenylene oxide) (PPO) and their mixtures are obtained by fitting corresponding experimental pressure volume-temperature data with equation-of-state of SLLFT. A modified combining rule in SLLFT used to match the volume per mer, v* of the PS/PPO mixtures was advanced and the enthalpy of mixing and Flory-Huggins (FH) interaction parameter were calculated using the new rule. It is found that the difference between the new rule and the old one presented by Sanchez and Lacombe is quite small in the calculation of the enthalpy of mixing and FH interaction parameter and the effect of volume-combining rule on the calculation of thermodynamic properties is much smaller than that of energy-combining rule. But the relative value of interaction parameter changes much due to the new volume-based combining rule. This effect can affect the position of phase diagram very much, which is reported elsewhere [Macromolecules 34 (2001) 6291]

A rule to design high spin molecules with hetero-spin centers

The series of biradicals with m-phenylene coupling unit and hetero-spin centers were calculated compared with those possessing home-spin centers using AM1-CI method. A simple rule was proposed to design high spin molecules with ferromagnetic coupling unit and hetero-spin centers. Two neutral (or charged) hetero-spin centers resulted in high spin ground state, one neutral and another charged hetero-spin centers correspond to low spin ground state. The latter was ascribed to the huge splitting of two partially occupied molecular orbitals.

Heuristics for protecting competitive knowledge in association rule mining.

2006

Rough set feature selection and rule induction for prediction of malignancy degree in brain glioma

X. Wang, J. Yang, R. Jensen and X. Liu, 'Rough Set Feature Selection and Rule Induction for Prediction of Malignancy Degree in Brain Glioma,' Computer Methods and Programs in Biomedicine, vol. 83, no. 2, pp. 147-156, 2006.

Data-driven fuzzy rule generation and its application for student academic performance evaluation

K. Rasmani and Q. Shen. Data-driven fuzzy rule generation and its application for student academic performance evaluation. Applied Intelligence, 25(3):305-319, 2006.

Iterative vs Simultaneous Fuzzy Rule Induction

M. Galea and Q. Shen. Iterative vs Simultaneous Fuzzy Rule Induction. Proceedings of the 14th International Conference on Fuzzy Systems, pages 767-772.

Subsethood-based Fuzzy Rule Models and their Application to Student Performance

K. Rasmani and Q. Shen. Subsethood-based Fuzzy Rule Models and their Application to Student Performance Classification. Proceedings of the 14th International Conference on Fuzzy Systems, pages 755-760, 2005.

Modifying weighted fuzzy subsethood-based rule models with fuzzy quantifiers

K. Rasmani and Q. Shen. Modifying weighted fuzzy subsethood-based rule models with fuzzy quantifiers. Proceedings of the 13th International Conference on Fuzzy Systems, pages 1679-1684, 2004

Encouraging Complementary Fuzzy Rules within Iterative Rule Learning

M. Galea, Q. Shen and V. Singh. Encouraging Complementary Fuzzy Rules within Iterative Rule Learning. Proceedings of the 2005 UK Workshop on Computational Intelligence, pages 15-22.

The Iranian Foreign Policy in the Persian Gulf Region under the Rule of President Hassan Rouhani: Continuity of Change

Although Iran borders with many states and has direct access to the Caspian Sea as well as the Indian Ocean, the Persian Gulf region seems to be the most vital area to its security and prosperity. Yet since the 70’s Iran’s relations with the Arab states in the region have been rather strained and complex. The main reason for that had been the success of the Islamic revolution in 1979 which later resulted in a new dimension of Sunni-Shia rivalry. Moreover, post-revolutionary Iranian authorities also intended to maintain the regional hegemony from the Imperial State of Iran period. As a result, successive Iranian governments competed for hegemony in the Persian Gulf with the littoral Arab states which consolidated their regional positions due to close links and intensive cooperation with the West especially with the United States. Despite some political and economic initiatives which were undertaken by President Mahmoud Ahmadinejad, this rivalry was also evident between 2005–2013. The main aim of this article is to find out whether Iranian foreign policy towards the Arab states in the Persian Gulf region has undergone any significant changes since Hassan Rouhani became the President of the Islamic Republic of Iran in August 2013. According to Mohammad Reza Deshiri, the Iranian foreign policy after 1979 can be divided into so-called waves of idealism and realism. During dominance of idealism values and spirituality are more important than pragmatism while during the realistic waves political as well as economic interests prevail over spirituality. Iranian idealism is connected with export of revolutionary ideas, Shia dominance as well as the restoration of unity among all muslims (ummah). On this basis both presidential terms of Mahmoud Ahmadinejad can be classified as ‘waves of idealism’, albeit some of his ideas were very pragmatic. The question is if Hassan Rouhani’s foreign policy represents a continuity or a change. Is the current Iran’s foreign policy towards the Persian Gulf region idealistic or rather realistic? The main assumption is that there will be no Arab-Iranian rapprochement in the Persian Gulf without a prior normalization of political relations between Iran and the West especially the United States.