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Theoretical Chemistry and Reaction Dynamics

Code: 152857
ECTS: 5.0
Lecturers in charge: prof. dr. sc. Nađa Došlić - Lectures
prof. dr. sc. Tomica Hrenar - Lectures
Take exam: Studomat
Load:

1. komponenta

Lecture typeTotal
Lectures 15
* Load is given in academic hour (1 academic hour = 45 minutes)
Description:
Mathematical introduction: operator algebra, Fourier transformation, numerical and statistical methods, Schrödinger equation, Born-Oppenheimer approximation. Classical dynamics: classical trajectories, force fields, distribution of velocities, constraint and restraints, ab initio molecular dynamics, time dependent properties. Quantum dynamics: time independent wavefunction, model potentials: scattering and bound states, solution of Schrödinger equation, time development of wavefunction, operator of time development, time development of wavepackets, multiconfigurational time dependent Hartree method. Reaction dynamics: molecular reaction dynamics, activation energy, potential energy surfaces and chemical reactions, time resolved spectroscopy, nonadiabatic dynamics.
description of instruction methods Lectures, consultations and seminars.
Literature:
  1. OBVEZNA LITERATURA:
    I. N. Levine, Quantum Chemistry, 7th Ed., Pearson, 2016.
    P. Atkins i R. Friedman, Molecular Quantum Mechanics, 5th Ed., Oxford University Press, Oxford, 2011.
    Suvremena znanstvena literatura
  2. DOPUNSKA LITERATURA:
    revijalni članci i znanstvene monografije
1. semester
Izborni kolegiji za smjer analitička kemija - Mandatory smjer - Analytical chemistry
Izborni kolegiji za smjer biokemija - Mandatory smjer - Biochemistry
Izborni kolegiji za smjer anorganska i strukturna kemija - Mandatory smjer - Inorganic and structural chemistry
Izborni kolegiji za smjer organska kemija - Mandatory smjer - Organic chemistry
Izborni kolegiji za smjer fizikalna kemija - Mandatory smjer - Physical chemistry

3. semester
Izborni predmeti doktorski studij kemije - Mandatory smjer - Analytical chemistry
Izborni predmeti doktorski studij kemije - Mandatory smjer - Biochemistry
Izborni predmeti doktorski studij kemije - Mandatory smjer - Inorganic and structural chemistry
Izborni predmeti doktorski studij kemije - Mandatory smjer - Organic chemistry
Izborni predmeti doktorski studij kemije - Mandatory smjer - Physical chemistry
Consultations schedule: