✦ LIBER ✦

Excitation Energies and Molecular Quantum Defect Orbital Transition Intensities for Rydberg States of ArH

✍ Scribed by Martín, I.; Lavín, C.; Pérez-Delgado, Y.; Pitarch-Ruiz, J.; Sánchez-Marín, J.

Book ID: 127056245
Publisher: American Chemical Society
Year: 2001
Tongue: English
Weight: 57 KB
Volume: 105
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp0106045

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab initio and quantum-defect calculation

Ab initio and quantum-defect calculations for the Rydberg states of ArH

✍ Kirrander, Adam ;Child, Mark S. ;Stolyarov, Andrey V. 📂 Article 📅 2006 🏛 Royal Society of Chemistry 🌐 English ⚖ 663 KB

Limitation of sequential laser excitatio

Limitation of sequential laser excitation for double-Rydberg autoionizing states of barium and quantum-defect approach

✍ Boulmer, J.; Camus, P.; Lecomte, J.-M.; Pillet, P. 📂 Article 📅 1988 🏛 Optical Society of America 🌐 English ⚖ 722 KB

Assessment of Popular DFT and Semiempiri

Assessment of Popular DFT and Semiempirical Molecular Orbital Techniques for Calculating Relative Transition State Energies and Kinetic Product Distributions in Enantioselective Organocatalytic Reactions

✍ Schneider, Christopher; Tsogoeva, Svetlana B.; Clark, Timothy; Schenker, Sebasti 📂 Article 📅 2011 🏛 American Chemical Society 🌐 English ⚖ 920 KB

A microscopic model for the calculation

A microscopic model for the calculation of solvent effects on molecular electronic spectra. Transition energy shifts and polarizabilities of excited states of benzene

✍ Marie Jose Mantione; Jean Pierre Daudey 📂 Article 📅 1970 🏛 Elsevier Science 🌐 English ⚖ 593 KB

A new microscopic model for the quantitative interpretation of solvent effects on molecular eiectrooic spectxa is proposed. The interaction ener& is caicuIated between the solute molecule and a camplet. shell of surrounding solvent nolecutes. The equilibrium configuration is obtained by a procedur

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