𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Theoretical Treatment of the Energy Differences between ƒ^qd^1s^2 and ƒ^q+1s^2 Electron Configurations for Lanthanide and Actinide Atomic Vapors

✍ Scribed by NUGENT, L. J.; SLUIS, K. L. VANDER

Book ID
115382782
Publisher
Optical Society of America
Year
1971
Weight
531 KB
Volume
61
Category
Article
ISSN
0030-3941

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Vibrational spectrum and molecular struc
Vibrational spectrum and molecular structure of triphenylamine monomer: A combined matrix-isolation FTIR and theoretical studyElectronic supplementary information (ESI) available: Fig. S1 provides atom numbering and Table S1 optimized geometry parameters and rotational constants for the TPA molecule. Table S2 provides a list of calculated frequencies and descriptions for fully symmetrical (A1) vibrations in the TPA monomer. Figs. S2?S4 present changes in the TPA molecule geometry during potential energy scans with different symmetry restrictions.See http://www.rsc.org/suppdata/cp/b3/b306489a/
✍ Reva, Igor; Lapinski, Leszek; Chattopadhyay, Nitin; Fausto, Rui 📂 Article 📅 2003 🏛 Royal Society of Chemistry 🌐 English ⚖ 155 KB
Molecular dynamics simulations for the c
Molecular dynamics simulations for the complexation of Ln3+ and UO22+ ions with tridentate ligand diglycolamide (DGA)Electronic supplementary information (ESI) available: Figures S1–S5Eu3+–O distances and interaction energy between Eu3+ and TMDGA as a function of time in different media.See http://www.rsc.org/suppdata/cp/b2/b205127n/
✍ Hirata, Masaru; Guilbaud, Philippe; Dobler, Marc; Tachimori, Shoichi 📂 Article 📅 2003 🏛 Royal Society of Chemistry 🌐 English ⚖ 484 KB
Computational design of benzothiazole-de
Computational design of benzothiazole-derived push?pull dyes with high molecular quadratic hyperpolarizabilitiesElectronic supplementary information (ESI) available: Table S1: Heats of formation and relevant torsional angles (AM1) and ZINDO (gas phase and dioxane solution) dipole moments and ?vec-values for different conformations of compounds 1?51. Table S2: B3LYP/6-31G* energies, zero point energy corrections (au), torsional angles, DRRPA-HF/6-31G* and ZINDO (gas phase) hyperpolarizabilities for different conformations. Table S3: Contributions (two-state model, other configurations) to ZINDO gas phase hyperpolarizabilities (B3LYP/6-31G* lowest energy conformation). Table S4: Orbital energies and coefficients (2pz, 3pz) of the two highest occupied and two lowest virtual orbitals of pertinent model compounds. Table S5: Main configurations (gas phase, ZINDO, B3LYP/6-31G* geometry), wavenumbers ?, oscillator strengths f, and difference ?� of dipole moment for the first two electronic transitions (states). Table S6: Main configurations (gas phase, TDDFT/B3LYP/6-31G*//B3LYP/6-31G*), wavenumbers ? and oscillator strengths f for the first few electronic transitions (states) of compounds 1?4, 16, 42 and 48?50. Table S7: ZINDO SOS results (wavelength ?max of first absorption band (f > 0.1), dipole moment �, and ?vec-values for compounds 1?51 in the gas phase. See http://www.rsc.org/suppdata/cp/b3/b314150k/
✍ Hrobarik, Peter; Zahradnik, Pavol; Fabian, Walter M. F. 📂 Article 📅 2004 🏛 Royal Society of Chemistry 🌐 English ⚖ 410 KB