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2.1 Wave–particle duality and time evolution. 2.1.1 Non-relativistic time-independent Schrödinger equation. ... Defining equation (physical chemistry)
The pole in the (,) from the Lippmann–Schwinger equation reflects the time-uncertainty of the interaction, while that in the wavepackets weight function reflects the duration of the interaction. Both of these varieties of poles occur at finite imaginary energies and so are suppressed at very large times.
A Gaussian function is the wave function of the ground state of the quantum harmonic oscillator. The molecular orbitals used in computational chemistry can be linear combinations of Gaussian functions called Gaussian orbitals (see also basis set (chemistry)).
Standard ab initio quantum chemistry methods lead to delocalized orbitals that, in general, extend over an entire molecule and have the symmetry of the molecule. Localized orbitals may then be found as linear combinations of the delocalized orbitals, given by an appropriate unitary transformation .
Intuitively, since a normalised wave function stays normalised while evolving according to the wave equation, there will be a relationship between the change in the probability density of the particle's position and the change in the amplitude at these positions. Define the probability current (or flux) j as
In 1890, Rydberg proposed on a formula describing the relation between the wavelengths in spectral lines of alkali metals. [2]: v1:376 He noticed that lines came in series and he found that he could simplify his calculations using the wavenumber (the number of waves occupying the unit length, equal to 1/λ, the inverse of the wavelength) as his unit of measurement.
While the time-evolution process represented by the Schrödinger equation is continuous and deterministic, in that knowing the wave function at one instant is in principle sufficient to calculate it for all future times, wave functions can also change discontinuously and stochastically during a measurement. The wave function changes, according ...
[1] [2] NRT was developed in 1997 by Frank A. Weinhold and Eric D. Glendening, chemistry professors at University of Wisconsin-Madison and Indiana State University, respectively. Given a list of NBOs for an idealized natural Lewis structure , the NRT functional creates a list of Lewis resonance structures and calculates the resonance weights of ...