atomic orbital wavefunctions
收藏资源简介:
this dataset is a computational mapping of the atomic orbital wavefunctions for the first 118 elements of the periodic table. Instead of representing atoms as solid "solar system" spheres, this data treats electrons as probability clouds governed by the Schrödinger equation.Key Data ComponentsQuantum States ($n, l, m$): Each element is defined by its "valence" (outermost) electron. The dataset uses the Aufbau Principle to determine which orbital is filled last, assigning the Principal ($n$), Azimuthal ($l$), and Magnetic ($m$) quantum numbers.Radial Probability Distribution: This governs the "size" of the atom. The data accounts for Z-effective (Effective Nuclear Charge), which causes the electron cloud to shrink as the nucleus gets heavier (more protons).Real Spherical Harmonics: To create the visual lobes (the dumbbells and clovers) seen in textbooks, the data transforms complex mathematical wavefunctions into "Real" space. This maps the angular nodes where the probability of finding an electron is exactly zero. DATASET DESCRIPTION: The dataset is processed using a power-law normalization ($P^{0.55}$). This adjustment is crucial for data visualization; it "boosts" the visibility of the faint, outer edges of the electron cloud, allowing the viewer to see the full geometry of the orbital rather than just a bright white dot at the center. The data you see is the csv from that video vector mesh extraction.



