TY - JOUR
T1 - Visualizing Complex-Valued Molecular Orbitals
AU - Al-Saadon, Rachael
AU - Shiozaki, Toru
AU - Knizia, Gerald
N1 - Publisher Copyright:
Copyright © 2019 American Chemical Society.
PY - 2019/4/11
Y1 - 2019/4/11
N2 - We report an implementation of a program for visualizing complex-valued molecular orbitals. The orbital phase information is encoded on each of the vertices of triangle meshes using the standard color wheel. Using this program, we visualized the molecular orbitals for systems with spin-orbit couplings, external magnetic fields, and complex absorbing potentials. Our work has not only created visually attractive pictures but also clearly demonstrated that the phases of the complex-valued molecular orbitals carry rich chemical and physical information on the system, which has often been unnoticed or overlooked.
AB - We report an implementation of a program for visualizing complex-valued molecular orbitals. The orbital phase information is encoded on each of the vertices of triangle meshes using the standard color wheel. Using this program, we visualized the molecular orbitals for systems with spin-orbit couplings, external magnetic fields, and complex absorbing potentials. Our work has not only created visually attractive pictures but also clearly demonstrated that the phases of the complex-valued molecular orbitals carry rich chemical and physical information on the system, which has often been unnoticed or overlooked.
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U2 - 10.1021/acs.jpca.9b01134
DO - 10.1021/acs.jpca.9b01134
M3 - Article
C2 - 30900892
AN - SCOPUS:85064258272
SN - 1089-5639
VL - 123
SP - 3223
EP - 3228
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 14
ER -