Wavefunction Stability Determination
INQUIRY
In quantum mechanics, a wavefunction refers to the mathematical
function used to describe the state of the particle system. When the
wavefunction of a system is completely determined, all the properties
of the system can be calculated. For any specific molecular
configuration, a wavefunction can be obtained by solving the self-
consistent field equation to describe the state of the molecular
configuration. However, an appropriate wavefunction can not always
be obtained through this process. When a wavefunction can describe
the molecular state appropriately, then it is considered to be stable.
An appropriate wavefunction means that there is no wavefunction
with lower energy than it. If there is a wave function with lower
energy, a recalculation is required until a stable wavefunction is
obtained. Wavefunction determines all the properties of the particle
system. Therefore, an appropriate wavefunction for the particle
system is crucial for accurately describing the properties of the
system.
Types of Unstable Wavefunctions
• Instability from the closed-shell to the open-shell
