By José J. C. Teixeira-Dias
This is the actual chemistry textbook for college students with an affinity for pcs! It bargains easy and complex wisdom for college students within the moment yr of chemistry masters stories and past. In seven chapters, the booklet offers thermodynamics, chemical kinetics, quantum mechanics and molecular constitution (including an creation to quantum chemical calculations), molecular symmetry and crystals. the appliance of physical-chemical wisdom and challenge fixing is confirmed in a bankruptcy on water, treating either the water molecule in addition to water in condensed phases.
Instead of a conventional textbook top-down procedure, this publication offers the themes at the foundation of examples, exploring and operating laptop courses (Mathematica®), discussing the result of molecular orbital calculations (performed utilizing Gaussian) on small molecules and turning to acceptable reference works to acquire thermodynamic information. chosen Mathematica® codes are defined on the finish of every bankruptcy and cross-referenced with the textual content, allowing scholars to devise services, clear up equations, healthy information, normalize likelihood capabilities, control matrices and try out actual types. furthermore, the ebook offers transparent and step by step causes and offers special and whole solutions to all routines. during this approach, it creates an energetic studying setting which may arrange scholars for pursuing their very own study initiatives additional down the road.
Students who're now not but accustomed to Mathematica® or Gaussian will discover a necessary advent to computer-based challenge fixing within the molecular sciences. different desktop functions can on the other hand be used. for each bankruptcy studying ambitions are basically indexed firstly, in order that readers can simply spot the highlights, and a thesaurus after all of the bankruptcy deals a brief look-up of vital terms.
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Extra info for Molecular Physical Chemistry: A Computer-based Approach using Mathematica® and Gaussian
Example text
139), we learn that the energy U is a function of entropy S, volume V, and amount of substance nk for all k values, U = U(S, V, n1, …, nk, …). Here U, S, V, and nk are extensive variables. Hence, multiplication of S, V, and all the nk by a factor k is equivalent to multiplying U by the same factor, U ðkS; kV; kn1 ; . ; knk ; . Þ ¼ kUðS; V; n1 ; . ; nk ; . 144), we obtain 0 ¼ SdT À Vdp þ X nk dlk ð1:145Þ k This equality, known as the Gibbs–Duhem equation, shows that the intensive variables T, p, and lk are not independent variables.
Heat dQ flows spontaneously from the part of the system at temperature T1 to the part of the system at temperature T2, until both parts reach the same temperature. One says that the system has then attained thermal equilibrium. It is assumed that small variations in volume (part 1 reduces its volume as it cools; part 2 increases its volume as it warms) can be easily accommodated by the system, since the heat transferred is Fig. 6 Heat and Work 25 Fig. 17 At constant temperature, a frictionless wall moves from higher to lower pressures small.
Having established the zeros for the standard chemical potentials and the standard molar Gibbs energies of formation of compounds, we can now conclude that at a specified temperature, the standard chemical potential of substance k is equal to the standard Gibbs energy of formation of the same substance, l0a ¼ DG0f;k ð1:174Þ 50 1 Thermodynamics where k stands for a pure compound. At a specified temperature, the standard Gibbs energy of a chemical reaction, DG0r , is the difference between the stoichiometric sum of the standard Gibbs energies of formation of the products and the stoichiometric sum of the standard Gibbs energies of formation of the reactants, with reactants and products being in their standard states.
