Exploration of Free Energy Surface and Thermal Effects on Relative Population and Infrared Spectrum of the Be<sub>6</sub>B<sub>11</sub><sup>−</sup> Flux-Ional Cluster

Exploration of Free Energy Surface and Thermal Effects on Relative Population and Infrared Spectrum of the Be<sub>6</sub>B<sub>11</sub><sup>−</sup> Flux-Ional Cluster

The starting point to understanding cluster properties is the putative global minimum and all the nearby local energy minima; however, locating them is computationally expensive and difficult. The relative populations and spectroscopic properties that are a function of temperature can be approximate...

Full description

Bibliographic Details
Main Authors: Carlos Emilano Buelna-Garcia, José Luis Cabellos, Jesus Manuel Quiroz-Castillo, Gerardo Martinez-Guajardo, Cesar Castillo-Quevedo, Aned de-Leon-Flores, Gilberto Anzueto-Sanchez, Martha Fabiola Martin-del-Campo-Solis
Format: Article
Language:English
Published: MDPI AG 2021-12-01
Series:Materials
Subjects:
global minimum
infrared spectrum
boron cluster
fluxional
density functional theory
temperature
Online Access:https://www.mdpi.com/1996-1944/14/1/112

Internet

https://www.mdpi.com/1996-1944/14/1/112

Similar Items