| _version_ | 1866901138260885504 |
|---|---|
| author | Chu, Xi |
| author_facet | Chu, Xi |
| contents | <div> <div dir="auto"> <div> <div> <p>This dataset provides the field-free orbital distributions and laser-induced many-electron potential changes used in our TDDFT study of V⁻ and [V(CO)₆]⁻.</p> <ol> <li> <p><strong>Field-Free Orbital Distributions</strong></p> <ul> <li> <p><strong>radial.txt</strong><br>Radial spin-orbitals for the<span><span><span><span><span><span><span> ^5D_4</span></span></span></span></span></span></span><span><span><span><span><span><span><span><span></span></span></span></span></span></span></span></span> state of V⁻.</p> <ul> <li> <p>Column 1: radial distance (a.u.)</p> </li> <li> <p>Column 2: 4s<span><span>α (a.u.)</span><span><span><span><span><span><span><span></span></span></span></span></span></span></span></span></p> </li> <li> <p>Column 3: 3d<span><span>α (a.u.)</span></span></p> </li> <li> <p>Column 4: 4s<span><span>β (a.u.)</span><span><span><span><span><span><span><span></span></span></span></span></span></span></span></span></p> </li> </ul> </li> <li> <p><strong>1t1g.txt 3eg_z2.txt 5t1u_sig.txt HOMO_xy.txt 3eg_xy.txt 5t1u_pi.txt</strong><br>Quarter-plane orbital densities for [V(CO)₆]⁻ on the xz-plane.</p> <ul> <li> <p>Columns 1–2: (z, x) coordinates (a.u.)</p> </li> <li> <p>Column 3: log₁₀ [orbital density (a.u.)]<br>(By axial and inversion symmetry, full-plane densities can be reconstructed.)</p> </li> </ul> </li> </ul> </li> <li> <p><strong>Transient Many-Electron Potentials</strong></p> <ul> <li> <p><strong>deltav_a.txt</strong>, <strong>deltav_b.txt</strong><br>Laser-induced change in the many-electron potential ∆v(r, t) on half of the xz-plane at two time points within a 20-cycle, sin²-enveloped, 7000 nm, 0.3 TW/cm² pulse.</p> <ul> <li> <p>Column 1: z (a.u.)</p> </li> <li> <p>Column 2: x (a.u.)</p> </li> <li> <p>Column 3: ∆v (eV)<br>(Values on the missing half-plane follow by symmetry.)</p> </li> </ul> </li> </ul> </li> </ol> </div> </div> </div> </div> <div> </div> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_15645058 |
| institution | Zenodo |
| language | |
| publishDate | 2025 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | Initial Conditions and Transient Potentials for TDDFT Calculations of V⁻ and [V(CO)₆]⁻. Chu, Xi <div> <div dir="auto"> <div> <div> <p>This dataset provides the field-free orbital distributions and laser-induced many-electron potential changes used in our TDDFT study of V⁻ and [V(CO)₆]⁻.</p> <ol> <li> <p><strong>Field-Free Orbital Distributions</strong></p> <ul> <li> <p><strong>radial.txt</strong><br>Radial spin-orbitals for the<span><span><span><span><span><span><span> ^5D_4</span></span></span></span></span></span></span><span><span><span><span><span><span><span><span></span></span></span></span></span></span></span></span> state of V⁻.</p> <ul> <li> <p>Column 1: radial distance (a.u.)</p> </li> <li> <p>Column 2: 4s<span><span>α (a.u.)</span><span><span><span><span><span><span><span></span></span></span></span></span></span></span></span></p> </li> <li> <p>Column 3: 3d<span><span>α (a.u.)</span></span></p> </li> <li> <p>Column 4: 4s<span><span>β (a.u.)</span><span><span><span><span><span><span><span></span></span></span></span></span></span></span></span></p> </li> </ul> </li> <li> <p><strong>1t1g.txt 3eg_z2.txt 5t1u_sig.txt HOMO_xy.txt 3eg_xy.txt 5t1u_pi.txt</strong><br>Quarter-plane orbital densities for [V(CO)₆]⁻ on the xz-plane.</p> <ul> <li> <p>Columns 1–2: (z, x) coordinates (a.u.)</p> </li> <li> <p>Column 3: log₁₀ [orbital density (a.u.)]<br>(By axial and inversion symmetry, full-plane densities can be reconstructed.)</p> </li> </ul> </li> </ul> </li> <li> <p><strong>Transient Many-Electron Potentials</strong></p> <ul> <li> <p><strong>deltav_a.txt</strong>, <strong>deltav_b.txt</strong><br>Laser-induced change in the many-electron potential ∆v(r, t) on half of the xz-plane at two time points within a 20-cycle, sin²-enveloped, 7000 nm, 0.3 TW/cm² pulse.</p> <ul> <li> <p>Column 1: z (a.u.)</p> </li> <li> <p>Column 2: x (a.u.)</p> </li> <li> <p>Column 3: ∆v (eV)<br>(Values on the missing half-plane follow by symmetry.)</p> </li> </ul> </li> </ul> </li> </ol> </div> </div> </div> </div> <div> </div> |
| title | Initial Conditions and Transient Potentials for TDDFT Calculations of V⁻ and [V(CO)₆]⁻. |
| url | https://doi.org/10.5281/zenodo.15645058 |