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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

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Surprising electronic structure of the BeH- dimer: a full-configuration-interaction study.

Marco Verdicchio¹, Gian Luigi Bendazzoli, Stefano Evangelisti

¹Laboratoire de Chimie et Physique Quantiques - IRSAMC, Université de Toulouse et CNRS, 118, Route de Narbonne, F-31062 Toulouse Cedex, France.

The Journal of Physical Chemistry. A

|December 5, 2012

Summary

The beryllium hydride anion (BeH(-)) electronic structure changes from a weak complex to a strong bond. Surprisingly, beryllium, not hydrogen, carries the negative charge, with charge localized away from hydrogen.

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Spatial Separation of Molecular Conformers and Clusters

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Published on: January 9, 2014

Area of Science:

Quantum chemistry
Theoretical chemistry
Computational physics

Background:

Beryllium hydride anion (BeH(-)) electronic structure is not fully understood.
Investigating bonding characteristics and charge distribution in simple anions is crucial for chemical bonding theory.

Purpose of the Study:

To elucidate the electronic structure and bonding nature of BeH(-).
To explore the evolution of the wave function with internuclear distance.
To identify the charge distribution within the BeH(-) system.

Main Methods:

Valence full-configuration-interaction (FCI) calculations were employed.
Large cc-pV6Z basis sets were utilized for high accuracy.
Analysis of electronic structure as a function of internuclear distance.

Main Results:

A significant change in wave function nature was observed with varying internuclear distance.
At long distances, BeH(-) exists as a weakly bonded Be···H(-) complex.
At short distances, a strongly bonded (:Be-H)(-) system forms (bond energy > 2 eV).
The beryllium atom formally carries the negative charge, contrary to electronegativity trends.
Electronic charge is localized near beryllium, opposite to the hydrogen atom at very short distances.

Conclusions:

The bonding in BeH(-) exhibits a dramatic transition from van der Waals to covalent character.
The counter-intuitive charge localization on beryllium highlights complex electronic effects in simple hydrides.
This study provides fundamental insights into electron distribution and bonding in anionic species.