Journal ArticleDOI
Ab initio and density functional theory calculations on the protonated species of As4 clusters
M. Alcamı́,Otilia Mó,M. Yáñez +2 more
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TLDR
In this paper, high level ab initio and density functional theory approaches have been used to study the structure and bonding of the stationary points of the As4H+ potential energy surface, and the geometries and the harmonic vibrational frequencies of the different species investigated were obtained through the use of allelectron MP2(full) and B3LYP methods using 6-311G(d) basis expansions.Abstract:
High level ab initio and density functional theory approaches have been used to study the structure and bonding of the stationary points of the As4H+ potential energy surface. The geometries and the harmonic vibrational frequencies of the different species investigated were obtained through the use of all-electron MP2(full) and B3LYP methods using 6-311G(d) basis expansions. Final energies were obtained in G2(MP2) and B3LYP/6-311+G(3df,2p) calculations. The global minimum is the result of the side protonation of As4 tetrahedral molecule. The corner-protonated species is significantly less (∼23 kcal/mol) stable, while the face-protonated form is a second-order saddle point. The open structure 5 resulting from the fission of two As–As bonds lies 18 kcal/mol above the global minimum. In the global minimum the proton is covalently attached to two As atoms through the formation of a three-center delocalized bonding orbital. The relative stability of this “nonclassical” structure is enhanced with respect to tha...read more
Citations
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Computational chemistry: a useful (sometimes mandatory) tool in mass spectrometry studies.
TL;DR: The usefulness of ab initio or density functional theory (DFT) methods to predict the existence of elusive molecules and/or to characterize non-conventional structures, and to rationalize the charge redistributions normally associated with ion-molecule interactions and which result in bond-weakening or bond-reinforcement effects are illustrated.
Journal ArticleDOI
Probing the Electronic Structure and Aromaticity of Pentapnictogen Cluster Anions Pn5- (Pn = P, As, Sb, and Bi) Using Photoelectron Spectroscopy and ab Initio Calculations
TL;DR: In this article, the electronic structure and chemical bonding of the pentapnictogen cluster anions, Pn5- (Pn = P, As, Sb, and Bi), were investigated using both photoelectron spectroscopy and ab initio calculations.
Journal ArticleDOI
Modeling intrinsic basicities and acidities
TL;DR: In this article, high-level ab initio or density functional theory (DFT) calculations are used to rationalize basicity and acidity trends along a series of homologous compounds.
Journal ArticleDOI
Probing the Electronic Structure and Property of Neutral and Charged Arsenic Clusters (Asn(+1,0,–1), n ≤ 8) Using Gaussian-3 Theory
Gang Liang,Qiang Wu,Jucai Yang +2 more
TL;DR: The results revealed that the potential surfaces of neutral As(n) clusters are very shallow, and two types of structural patterns compete with each other for the ground-state structure of As( n) with n ≥ 6.
Journal ArticleDOI
The structure and stability of Sb4H+ clusters: The importance of nonclassical structures
TL;DR: In this paper, a split valence and an extended basis set for the treatment of Sb-containing compounds to be used with different effective core potentials available in the literature is presented.
References
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