Structure and lattice dynamics of Jahn-Teller crystal BiMnO3: ab initio calculation

The Calculation of Spectroscopic Jahn-Teller Parameters by ab initio Methods

We report a general method for the calculation of Jahn-Teller coupling constants by ab initio methods widely available today in standard packages. The vibrational frequencies corresponding to those obtained experimentally are calculated at the symmetric position using a generalized restricted Hartree-Fock (GRHF) wavefunction. The energy of the symmetric configuration is calculated as a conical ...

The Jahn-Teller and Related Effects in the Silver Trimer, Part I: The Ab Initio Calculation of Spectroscopically Observable Parameters

Extensive ab initio calculations were performed for the X̃ 2E′ and à 2E′′ states of Ag3, using a newly constructed basis set for Ag. An important goal of these calculations is to guide the analysis of the experimentally observed à 2E′′-X̃ 2E′ electronic spectrum. Vibrational frequencies of Ag3 for both the X̃ and à state are reported. Spectroscopically obtainable parameters describing the Jahn-Tel...

The Jahn-Teller and Related Effects in the Cyclopentadienyl Radical, Part I: The Ab Initio Calculation of Spectroscopically Observable Parameters

Ab initio calculations are performed for the X̃2E′′ 1 and à 2A′′ 2 states of the cyclopentadienyl radical. An important goal of these calculations is to guide the analysis of the experimentally observed Ã2A′′ 2 -X̃ 2E′′ 1 electronic spectrum. Vibrational frequencies for both the X̃ and à state are reported. Large changes

Ab initio calculation of lattice dynamics and thermodynamic properties of beryllium

Related Articles Metal induced crystallization mechanism of the metal catalyzed growth of silicon wire-like crystals Appl. Phys. Lett. 99, 143102 (2011) Note: Extraction of hydrogen bond thermodynamic properties of water from dielectric constant and relaxation time data J. Chem. Phys. 135, 086101 (2011) Waste-recycling Monte Carlo with optimal estimates: Application to free energy calculations ...

Ab initio lattice dynamics and phase transformations of ZrO2