Work

Tiling, propensity for planarity of the group-XIV pentatomic dihydrides XYZH 2 (X, Y, Z = C, Si, Ge), and beyond

Year: 2025

Type: article

Abstract: in conjunction with coupled-cluster theory, and its explicitly correlated variant, including single, double, and perturbative triple excitations, a brief study of the involved potential energy surfaces is presented, including equilibrium geometries and harmonic vibrational frequencies of many reported stationary points. Unveilled are the structural shapes of the title species, aiming in particular to explain why they all tend to assume planar forms. Although a cyclic structure is frequently the global minimum, in striking similitude with the also unusual purely carbonated structure recently conjectured to be present in the atmosphere of Titan, other variants turn out to be more stable in some cases. The relative stabilities of the isomers of the title species are also determined. Although not at the focal point, optimizations of other molecules and radicals were also done aiming at put in perspective recent work while providing further benchmark tests on linearity, planarity or otherwise.

Source: Physical Chemistry Chemical Physics

DOI: 10.1039/d5cp01143d

Author: A. J. C. Varandas

Institutions: Qufu Normal University, Universidade Federal do Espírito Santo, University of Coimbra

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Funders: Coordenação de Aperfeiçoamento de Pessoal de Nível Superior, Fundação para a Ciência e a Tecnologia

Awards: Instituto de Ciências Moleculares, G3425986126, G4004565076