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Quantum yield is defined by the fraction of excited state fluorophores that decay through fluorescence: where. Φf is the fluorescence quantum yield, kf is the rate constant for radiative relaxation (fluorescence), knr is the rate constant for all non-radiative relaxation processes. Non-radiative processes are excited state decay mechanisms ...
Classical mechanics. Electromagnetic radiation. Schrödinger wave equation. Particle in a 1D Box. Particle in 2D and 3D Boxes. Rigid Rotator. Harmonic Oscillators. Hydrogen Atom.
MNDO, or Modified Neglect of Diatomic Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Diatomic Differential Overlap integral approximation. Similarly, this method replaced the earlier MINDO method. It is part of the MOPAC program and was ...
Density functional theory. Density functional theory ( DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases.
Quantum ESPRESSO is a suite for first-principles electronic-structure calculations and materials modeling, distributed for free and as free software under the GNU General Public License. It is based on density-functional theory , plane wave basis sets , and pseudopotentials (both norm-conserving and ultrasoft).
Full configuration interaction. Full configuration interaction [1] (or full CI) is a linear variational approach which provides numerically exact solutions (within the infinitely flexible complete basis set) to the electronic time-independent, non-relativistic Schrödinger equation. [2]
