✦ LIBER ✦

A random phase approximation study of the absorption spectrum of Na8

✍ Scribed by Carlo Gatti; Stefanin Polezzo; Piercarlo Fantucci

Publisher: Elsevier Science
Year: 1990
Tongue: English
Weight: 886 KB
Volume: 175
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(90)85597-6

No coin nor oath required. For personal study only.

✦ Synopsis

The electronic excitation energies for the Na, T, cluster and the associated oscillator strengths have been determined by effective core potential (ECP) calculations in the random phase approximation. A total of 20 allowed optical transitions have been computed: IT2 and 2Tz statescorrespond to the weak experimental transitions at 1.70 and 2.10 eV, whereas the overlap of transitions to 3T, and 4T, states accounts for the very intense experimental absorption band at 2.5 1 eV. The results agree with recent ECP configuration interactton computations and enlighten important discrepancies with results obtained within the spherical jellium local spin density RP.4 approximation. Excited-state properties and computed oscillator strengths are rationalized in terms of rearrangement and transition densities

📜 SIMILAR VOLUMES

Interpretation of the absorption spectru

Interpretation of the absorption spectrum of Na8

✍ V. Bonačić-Koutecký; M.M. Kappes; P. Fantucci; J. Koutecký 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 761 KB

The optically allowed transitions for three neutral Na, structures (Tdr DZd and Dti) and their oscillate; strength have been determined using the configuration-interaction procedure. The assignment to the observed optical response spectrum exhibiting a very intense transition at 494 nm and tine stru

A solvable version of the collisional ra

A solvable version of the collisional random phase approximation

✍ Mota, V. ;Hern�ndez, E. S. 📂 Article 📅 1987 🏛 Springer 🌐 English ⚖ 831 KB

An extension of the random phase approxi

An extension of the random phase approximation

✍ J. Da Providência 📂 Article 📅 1968 🏛 Elsevier Science 🌐 English ⚖ 842 KB

Calculation of the absorption spectrum o

Calculation of the absorption spectrum of benzene in condensed phase. A study of the solvent effects

✍ Kaline Coutinho; Sylvio Canuto; M. C. Zerner 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 207 KB 👁 2 views

The red shift of the first absorption band of benzene in the condensed phase is calculated. The solid-phase calculations are performed using the experimental crystal structure. For the liquid two different approaches are considered. One is the herringbone structure suggested by X-ray experiments, an

Dynamic polarizability of helium: A rand

Dynamic polarizability of helium: A random phase approximation calculation

✍ Jan Linderberg; Domingo Prato 📂 Article 📅 1974 🏛 John Wiley and Sons 🌐 English ⚖ 552 KB

## Abstract The random phase approximation (RPA) or time‐dependent Hartree–Fock approximation (TDHF) is reconsidered for the calculation of the dynamic polarizability for atoms. An integral equation which admits a simple numerical treatment is established. The asymptotic approximation for the elect

Theoretical study of the IR absorption s

Theoretical study of the IR absorption spectrum of HCN

✍ Jean-Philippe Brunet; Richard A. Friesner; Robert E. Wyatt; Claude Leforestier 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 672 KB

The recursive generation method (RRGM) is used with large basis sets ( > 5000 states) to compute frequencies and relative intensities in the IR spectrum for HCN. Results are reported for the most intense lines below 12000 cm-' and comparisons are made with other theoretical and experimental results.