Structural characterization of the (MeSH)4 potential energy surface
Related Experiment Video
Updated: May 14, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Published on: July 19, 2019
Sara Gómez1, Doris Guerra, Jorge David
1Grupo de Química-Física Teórica, Instituto de Química, Universidad de Antioquia, Medellín, Colombia.
Abstract:
A random walk on the PES for (MeSH)4 clusters produced 50 structural isomers held together by hydrogen-bonding networks according to calculations performed at the B3LYP/6-311++G** and MP2/6-311++G** levels. The geometric motifs observed are somewhat similar to those encountered for the methanol tetramer, but the interactions responsible for cluster stabilization are quite different in origin. Cluster stabilization is not related to the number of hydrogen bonds. Two distinct, well-defined types of hydrogen bonds scattered over a wide range of distances are predicted.
More Related Videos
Related Concept Videos
Force and Potential Energy in Three Dimensions
Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Force and Potential Energy in One Dimension
Energy Diagrams - II
The point in the energy diagram at which the system’s potential energy is the lowest is known as the local minima. The system tends to stay in this position indefinitely unless acted upon by a net force. The slope of the potential energy diagram at the local minima is zero, indicating that zero net force is acting on the system. The slope...
VSEPR Theory and the Basic Shapes
Energy Diagrams - I
Take the example of a skater on a parabolic ramp. The potential energy at different points along the ramp will be proportional to the height of the ramp, which varies quadratically with the horizontal position on the ramp. As the skater moves down the ramp from the highest position,...

