Conformational Dependence of the First Hyperpolarizability of the Li@B<sub>10</sub>H<sub>14</sub> in Solution

Conformational Dependence of the First Hyperpolarizability of the Li@B<sub>10</sub>H<sub>14</sub> in Solution

Using the ASEC-FEG approach in combination with atomistic simulations, we performed geometry optimizations of a <b><i>C</i><sub>s</sub></b> conformer of the lithium decahydroborate (Li@B<sub>10</sub>H<sub>14</sub>) complex in chloroform and...

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Bibliographic Details
Main Authors: Idney Brandão, Tertius L. Fonseca, Herbert C. Georg, Marcos A. Castro, Renato B. Pontes
Format: Article
Language:English
Published: MDPI AG 2023-02-01
Series:Liquids
Subjects:
atomistic simulation
hyperpolarizability
electrides
polar solvents
Online Access:https://www.mdpi.com/2673-8015/3/1/12

Internet

https://www.mdpi.com/2673-8015/3/1/12

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