𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The dipole polarizability of Li−

✍ Scribed by S. Canuto; W. Duch; J. Geertsen; F. Müller-Plathe; J. Oddershede; G.E. Scuseria

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
600 KB
Volume
147
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

We have calculated the lowest excitation energies and the static dipole polarizability of Li-as well as the electron affinity of Li using current quantum-chemical methods, including full CI. We have studied the convergence of the polarizability with the size of the orbital basis set. We find that electron correlation has a dramatic effect on the polarimbility reducing it to roughly half its SCP value. MBPT calculations through fourth-order and perturbative propagator methods give an unsatisfactory description of the electron correlation whereas polarization propagator methods based on a coupled-cluster reference state give a polarizability in fair agreement with the full CI result.

📜 SIMILAR VOLUMES

The pair polarizabilities of Li+/Li+ and
The pair polarizabilities of Li+/Li+ and Cl−/Cl−
✍ David G. Bounds; Alan Hinchliffe 📂 Article 📅 1978 🏛 Elsevier Science 🌐 English ⚖ 293 KB

Ab initio SCF MO energies and pair poiarizabiiities are reported for the pairs Li+/Li+and Cl-/Cl-over the ranges of internuclear separation which are of importance in molten LiCL The shapes of the @CR) curves resemble those of inert gas diatoms. The Cl-/Cl-interaction is predicted to make a rather s

Ab initio study of the static dipole pol
Ab initio study of the static dipole polarizability of naphthalene
✍ Alan Hinchliffe; Humberto J. Soscun Machado 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 401 KB

An ab initio treatment of the molecular geometry and static dipole polarizability for naphthalene in its electronic ground state is reported, using the coupled perturbative Hartree-Fock method. It is shown that the 6-31 +G and the 6-311 +G basis sets both give polarizability values that are in excel