Search results for "IR spectrum"
showing 4 items of 4 documents
The IR spectrum of adsorbates from ab initio molecular dynamics simulations
2014
The VN2 negatively charged defect in diamond. A quantum mechanical investigation of the EPR response
2020
Abstract The VN 2 − defect in diamond consists of a vacancy surrounded by two substitutional nitrogen atoms, which lower the local symmetry from Td to C2v. Calculations of the doublet ground state geometry, electronic structure, EPR parameters, and IR spectra of this defect are reported along with a preliminary investigation of the observed optical transition. For the most part our results were obtained using a uniform charge compensated supercell approach together with the B3LYP functional and all-electron Gaussian basis sets designed for the properties studied. In particular, the computed hyperfine and quadrupolar EPR parameters for the carbon and nitrogen atoms adjacent to the vacancy ag…
Computation of adsorbate IR spectrum by means of ab initio molecular dynamics
2014
Vibrational Analysis of Paraelectric–Ferroelectric Transition of LiNbO3: An Ab-Initio Quantum Mechanical Treatment
2021
FSG acknowledges the CINECA award under the ISCRA initiative (HP10BJO47B) for the availability of high-performance computing resources and support.