kvantkeemiat
Kvantkeemiat, or quantum chemistry, is the branch of chemistry that uses the principles and tools of quantum mechanics to study the electronic structure of atoms, molecules, and extended systems. Its central aim is to explain chemical bonding, predict molecular properties, and illuminate reaction mechanisms by solving or approximating solutions to the electronic Schrödinger equation under appropriate approximations such as the Born–Oppenheimer approximation.
The field relies on a range of theoretical methods. Ab initio approaches, including Hartree–Fock theory and
Applications span molecular structure and energetics, reaction pathways and transition states, vibrational and electronic spectroscopy, catalysis,