Semiempirical calculations at the level of PM3 of theory were carried out to study the structural and electronic properties of C80 and some of its doped derivatives with the elements of group III and V at the level of PM3 of theory. We have selected these elements to be substituted in the fullereneC80 cage in order to show the effect of such structural change on the electronic properties of the...

Theoretical available values of thermal conductivity are commonly different from the experimentally obtained values. In the present work, a thermodynamic system has been considered and variations in temperature in different elements were analyzed and corresponding thermal conductivities were calculated. These values were compared and the corrected values were justified on the basis of a mathema...

The conformational structure of a series of 2,4-disubstituted pentanes (substituents F, Cl, Br, I, CN, CH3, H) has been calculated, taking account of three types of interactions: dispersion interactions, dipole-dipole interactions, and the three-fold barrier of the C-C bond. Dihedral angles have been adjusted so as to attain the local potential energy minimum for each conformer. The results of ...

We apply a semiempirical R-matrix theory to calculations of vibrational excitation and dissociative attachment in the CF3Cl molecule for electron energies below about 3 eV. We employ two sets of model parameters corresponding to two different forms of the CF3Cl − potential curve. We fi nd that our present, ab initio calculated anion curve gives vibrational excitation and dissociative attachment...

The semiempirical theories of mixtures developed by van Laar, Margules, Scatchard-Hamer, Wilson and Renon and Prausnitz are used to study the concentration fluctuations of binary liquid alloys formed among the alkali metals. Examination of the fitting capabilities of these theories leads to the conclusion that those of van Laar, Scatchard-Hamer and Renon and Prausnitz are appropriate both when ...

A semiempirical approach for calculating the bulk and surface stress is developed and presented in this work. It is based on the tight-binding method with Chadi’s total energy model. A strained system is treated as a perturbation of an unstrained system; the corresponding stress can be calculated by the resolvent Green function method. This approach is applied to an arsenic terminated Si(001)23...

The present research studies and compares the effect of participating in team sports (soccer and volleyball) and individual sports (table tennis and badminton) on depression among high school students of Khoramdareh City in the period of 2006-2007. Research method is semi-empirical and the population of the research includes 1300 high school students of which 100 students with depression (rangi...

The aim of this paper is to give a brief account of the development of the mathematical equivalence of quantum mechanics. In order to deal with atomic systems, Heisenberg developed matrix mechanics in 1925. Some time later, in the winter of 1926, Schrödinger established his wave mechanics. In the spring of 1926, quantum physicists had two theoretical models that allowed them to predict the same...

Quantum mechanics is a fundamentally probabilistic theory (at least so far as the empirical predictions are concerned). It follows that, if one wants to properly understand quantum mechanics, it is essential to clearly understand the meaning of probability statements. The interpretation of probability has excited nearly as much philosophical controversy as the interpretation of quantum mechanic...

Hess and Philipp have constructed what, they claim, is a local hidden variables model reproducing the empirical predictions of quantum mechanics. In this paper explicit expressions for the conditional probabilities for the outcomes of the measurements at the two detectors are calculated. These expressions provide a conclusive demonstration of the falsity of the authors’ claim. The authors give ...