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About Molecular Physics: An International Journal at The Interface Between Chemistry and Physics
This document summarizes a software package called Chem1D that performs electronic structure calculations on strictly one-dimensional atomic and molecular systems. Chem1D uses the unmodified Coulomb operator (1/|x1-x2|) to model interactions between electrons. The authors describe how Chem1D computes one- and two-electron integrals needed for the calculations. They demonstrate Chem1D's capabilities by presenting calculations on small 1D molecules and discussing how 1D chemistry differs from the typical 3D case.
Detailed Information
| Author: | ['jorge mario durango petro'] |
|---|---|
| Publication Year: | 2020 |
| Pages: | 16 |
| Language: | English |
| Format: | |
| Price: | FREE |
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