Probability Density Analysis Reveals Substantial Differences Between the Dinitrogen and Acetylene Triple Bonds.

ABSTRACT: In earlier publications, it was shown that the electron positions maximizing the probability density Ψ2$$ {\left|\Psi \right|}^2 $$ resemble the Lewis structures for most small molecules. While this holds for the triple bond in acetylene, this is not the case for the triple bond in dinitrogen. Because of recent advances in studying the topology of wave functions, this peculiar case is revisited. In this work, the dinitrogen wave function is analyzed and compared to that of acetylene. Significant differences of the electron positions maximizing Ψ2$$ {\left|\Psi \right|}^2 $$ are uncovered and explained by the presence of hydrogen atoms in acetylene and by electron arrangements resulting from calculations of the nitrogen and carbon atoms. Moreover, insights into the electron delocalization o

SUBMITTER: Heinz MV 

PROVIDER: S-EPMC11791126 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature