✦ LIBER ✦

Ab initio calculations for small iodo clusters. Good performance of relativistic effective core potentials

✍ Scribed by David Danovich; Jan Hrušák; Sason Shaik

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 598 KB
Volume: 233
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)01451-z

No coin nor oath required. For personal study only.

✦ Synopsis

The iodine clusters I2(1~-), i2(3Hu), 12 (25~) and 13 (~g), as well as excited states of I~-(2~+) and I3 (lEg), have been examined by means of different ab initio methods ranging from the SCF-HF to the QCISD(T) theoretical levels coupled with the relativistic effective core potential approach in a non-relativistic symmetry. The QCISD(T) method, with valence basis sets augmented by two sets of d polarization functions, was found to be reliable. The calculated equilibrium bond lengths, harmonic frequencies, force constants, bond dissociation energies, electronic transition energies and electron affinities are in good agreement with experimental data.

📜 SIMILAR VOLUMES

Use of effective core potentials for ab

Use of effective core potentials for ab initio calculations on molecular siloxanes and silicates

✍ Clarke W. Earley 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 996 KB

A series of ab initio electronic structure calculations have been performed on the (H3Si)20 molecule using a range of basis sets. The accuracy of these calculations was evaluated by comparison with several experimental measurements. These calculations support earlier results indicating that polariza

ChemInform Abstract: The ab initio Model

ChemInform Abstract: The ab initio Model Potential Method: A Common Strategy for Effective Core Potential and Embedded Cluster Calculations

✍ Luis Seijo; Zoila Barandiaran 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 25 KB 👁 2 views

AB initio effective core potentials incl

AB initio effective core potentials including relativistic effects. A procedure for the inclusion of spin-orbit coupling in molecular wavefunctions

✍ Walter C. Ermler; Yoon S. Lee; Phillip A. Christiansen; Kenneth S. Pitzer 📂 Article 📅 1981 🏛 Elsevier Science 🌐 English ⚖ 429 KB

Potential energy curves for ground and e

Potential energy curves for ground and excited states of NaLi from ab initio calculations with effective core polarization potentials

✍ I. Schmidt-Mink; W. Müller; W. Meyer 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 693 KB

Sixteen low-lying electronx states of NaLi arc investigated by SCF/~alence CI calculations including core polarization effects by means of an effective potential. Spectroscopic constants arc obtained with estimated uncertainties of AR, G 0.01 A, awe E 0.6 cm-' and nD, < 80 cm-' \_ f-rom a comparison