𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Density of vibrational states of a given symmetry type for octahedral AB6 molecules

✍ Scribed by P. Soldán; B.I. Zhilinskii

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
341 KB
Volume
258
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

Crude estimations of the densities of states of different symmetry types are made on the basis of the ratio of fundamental frequencies. The theoretical calculation is based on the generating function approach developed recently for this kind of problem. The behavior of the regular and oscillatory parts of the density of states in the limit of high vibrational excitations is compared with the simplest estimate based on the proportionality between density of states of a given symmetry type and the dimension of corresponding irreducible representations. SF 6 and UF 6 molecules are studied as examples.

📜 SIMILAR VOLUMES

Effective Hamiltonian for the E-Type Vib
Effective Hamiltonian for the E-Type Vibrational-State of a Rigid Molecule with a Point Symmetry Group C3v
✍ A.V. Burenin 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 220 KB

A complete expression of the effective Hamiltonian, and of the generators of its transformation to the reduced form, is considered as a Taylor series in dynamic variables for the \(E\)-type vibrational state of a rigid molecule with a point symmetry group \(C_{3 \mathrm{v}}\). The suggested reductio

Unified coupling operator for ‘non-Rooth
Unified coupling operator for ‘non-Roothaan’ open-shell states of high-symmetry molecules
✍ Victor A. Kuprievich 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 526 KB

The self-consistency approach for the calculation of open-shell states of high-symmetry molecules within the symmetryrestricted Hartree-Fock method is presented. The approach is applicable for terms of any type and allows the use of an arbitrary set of energy-integral coupling coefficients satisfyin