Molecular descriptors and quasi-distribution functions

摘要: The concept of molecular quantum similarity is a rather subjective notion which depends on the definition descriptor. Despite vast set options, today main descriptor in use electron density usually provided by time-independent Schrodinger equation. In this paper, an alternative context Wigner formulation mechanics suggested, based defined terms quasi-distribution functions. We show that has several important advantages over similarities. particular, it offers higher detailed description system, thus refining similarity. To support our claim, we first present theoretical example where two systems appear to be similar, when using as descriptor, become non-similar their quasi-distributions are involved computation Moreover simulate (utilizing Monte Carlo method signed particles), i.e. free Gaussian wave-packet and H 2 molecule, functions provide different perspective