Intermediate Physical chemistry Driving force of chemical reactions Boltzmann's distribution Link between quantum mechanics thermodynamics
Intermediate Physical Chemistry Driving force of chemical reactions Boltzmann’s distribution Link between quantum mechanics & thermodynamics
Intermediate Physical Chemistry Contents Distribution of molecular states Partition function Perfect Gas Fundamental relations Diatomic molecular gas
Intermediate Physical Chemistry Contents: Distribution of Molecular States Partition Function Perfect Gas Fundamental Relations Diatomic Molecular Gas
Beginning of computational chemistry In 1929, Dirac declared, "The underlying physical laws necessary for the mathematical theory of. the whole of chemistry are thus completely know, and the dificulty is only that the exact application of these laws leads to equations much too complicated to be soluble Dirac
In 1929, Dirac declared, “The underlying physical laws necessary for the mathematical theory of ...the whole of chemistry are thus completely know, and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble.” Beginning of Computational Chemistry Dirac
Schrodinger equation HV=EY Wavefunction Hamiltonian H=∑a(-h2maa2-(h2/2m。)∑v2 +∑62a4pera8-2aze/ EI nergy +∑∑:e2
H y = E y SchrÖdinger Equation Hamiltonian H = (-h 2 /2m ) 2 - (h 2 /2me )ii 2 + ZZe 2 /r - i Ze 2 /ri + i j e 2 /rij Wavefunction Energy
Principle of equal a priori probabilities All possibilities for the distribution of energy are equally probable provided the number of molecules and the total energy are kept the same Democracy among microscopic states! ! a prior. as far as one knows
Principle of equal a priori probabilities: All possibilities for the distribution of energy are equally probable provided the number of molecules and the total energy are kept the same Democracy among microscopic states !!! a priori: as far as one knows