✦ LIBER ✦

The Pauli principle and the vibrational dynamics of protons in solids: A new spin-related symmetry

✍ Scribed by F. Fillaux

Publisher: Elsevier Science
Year: 1998
Tongue: English
Weight: 879 KB
Volume: 113
Category: Article
ISSN: 0167-2789
DOI: 10.1016/s0167-2789(97)00266-2

No coin nor oath required. For personal study only.

✦ Synopsis

Inelastic neutron scattering studies of some hydrogen bonded crystals (e.g., potassium hydrogen carbonate, KHC03) have revealed that the dynamics of protons is largely decoupled from the lattice. The KHC03 crystal is a prototypical system for proton dynamics which contains centro-symmetric dimer entities (HCO,): linked by moderately strong hydrogen bonds.

The quantum dynamics of pairs of coupled oscillators is analyzed. It is shown that the Pauli principle applied to normal coordinates for fermions gives new quantum properties in the degenerate ground state. Vibrational wave functions for the singlet and triplet states are derived. A new spin-related selection rule in proposed: the dynamics of fermions (e.g., H atoms) is decoupled from the dynamics of bosons (e.g., C and 0 atoms). Scattering functions for the protons are calculated with various models: the single harmonic oscillator, the double minimum potential and pairs of coupled harmonic oscillators. It is concluded that quantum interferences should be observed with elastic neutron scattering for pairs of coupled fermions.

📜 SIMILAR VOLUMES

Picosecond spectrochronography - a new m

Picosecond spectrochronography - a new method for the studying of ultrafast dynamics of excitations in molecules and solids

✍ A. Freiberg; J. Aaviksoo; K. Timpmann 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 249 KB

Structure and vibrational dynamics of hy

Structure and vibrational dynamics of hydrogen bond in hydrogenbissulfate anion in the gas phase and in the solid state: A computational study

✍ Katarina Demšar; Jernej Stare; Janez Mavri 📂 Article 📅 2007 🏛 Elsevier Science 🌐 English ⚖ 379 KB

Nature of a short hydrogen bond in hydrogenbissulfate ion was studied by quantum-chemical methods. Isolated triple charged anion is predicted to be unstable on the Hartree-Fock and Density Functional Theory levels using Pople basis sets with the exception of some small-size basis sets. For stable st

Electronic, Vibrational, and Structural

Electronic, Vibrational, and Structural Properties of a Spin-Crossover Catecholato–Iron System in the Solid State: Theoretical Study of the Electronic Nature of the Doublet and Sextet States

✍ A. Jalila Simaan; Marie-Laure Boillot; Rosa Carrasco; Joan Cano; Jean-Jacques Gi 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 359 KB 👁 3 views

T-dependence of the vibrational dynamics

T-dependence of the vibrational dynamics of IBP/diME-β-CD in solid state: A FT-IR spectral and quantum chemical study

✍ V. Crupi; G. Guella; D. Majolino; I. Mancini; B. Rossi; R. Stancanelli; V. Venut 📂 Article 📅 2010 🏛 Elsevier Science 🌐 English ⚖ 490 KB

The role of dynamic symmetries and super

The role of dynamic symmetries and supersymmetries in nuclear physics: F. Iachello. Center for Theoretical Physics, Sloane Laboratory, and A. W. Wright Nuclear Structure Laboratory, Yale University, New Haven, Connecticut 06511

📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 65 KB

Main group metal halide complexes with s

Main group metal halide complexes with sterically hindered thioureas XIV. A reinvestigation of coordination sensitive modes in the solid state vibrational spectrum of 1,3-dimethyl-2(3H)-imidazolethione and related compounds

✍ Daniel J. Williams; Tuan A. Ly; Jeffrey W. Mudge; Donald VanDerveer; Robert L. J 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 559 KB