Visualizing Complex-Valued Molecular Orbitals

Rachael Al-Saadon, Toru Shiozaki*, Gerald Knizia

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)3223-3228
Number of pages6
JournalJournal of Physical Chemistry A
Volume123
Issue number14
DOIs
StatePublished - Apr 11 2019

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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