Energies of Molecules

The ZINDO/1 method is the most suitable semi-empirical method in HyperChem for determining structures and energies of molecules with first or second transition row metals. 

Translational energy, which may be directly calculated from the classical kinetic theory of gases since the spacings of these quantized energy levels are so small as to be negligible. The Maxwell-Boltzmann disuibution for die kinetic energies of molecules in a gas, which is based on die assumption diat die velocity specuum is continuous is, in differential form. 

The Gaussian-1 and Gaussian-2 theories are general procedures for computing the total energies of molecules at their equilibrium geometries (they are known as Gl and G2 for short). Both consist of several component calculations whose results are then combined in a pre-defined way. 

Clausius had shown in 1857 that if K is the translational energy of molecules of a gas and H is the total kinetic energy, then... 

Molecular mechanics calculations use an empirically devised set of equations for the potential energy of molecules. These include terms for vibrational bond stretching, bond angle bending, and other interactions between atoms in a molecule. All of these are summed up as follows ... 

For adsorption in zeolites, the biased Monte Carlo method as developed by Smit is an excellent method to determine the free energies of molecules adsorbed on zeolites [9bj. This method can be used to compute the concentration of molecules adsorbed on zeolites, as we discuss below. 

C05-0115. Consider two gas bulbs of equal volume, one filled with H2 gas at 0 °C and 2 atm, the other containing O2 gas at 25 °C and 1 atm. Which bulb has (a) more molecules (b) more mass (c) higher average kinetic energy of molecules and (d) higher average molecular speed ... 

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