Wednesday, 8 April 2015

wavefunction - Notation of complex valued atomic orbitals


Atomic orbitals are usually labeled 1s, 2px, 2px, 2pz and so on. These wave functions are defined to be real valued. The original wave functions are complex valued. The 2px orbital is for example a combination of the complex valued wave functions having quantum numbers (l,m=1,1) and (l,m=1,1). Is it common to refer to the complex valued wave functions also by 2px and 2py for (l=1,m=1) and (l=1,m=1) (or vice versa), respectively?



Answer



No.


The px and py orbitals are always real-valued, and the complex-valued |m|=1 orbitals are always denoted p1 and p1. Depending on what scheme you're using, the third l=1 orbital can be denoted either pz or p0, with both notations completely equivalent. Just because the px and py orbitals are linear combinations of p1 and p1 does not mean that you can use the symbols interchangeably.


(Is it common, though? Who knows, but it doesn't matter - it's incorrect use of the notation regardless of how common it is.)


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