Related Experiment Video
Updated: May 10, 2026

Synthesis of Nine-atom Deltahedral Zintl Ions of Germanium and their Functionalization with Organic Groups
Published on: February 11, 2012
Structures and transition states of Ge2CH2
Stefan Vogt-Geisse1, Alexander Yu Sokolov, Shane R McNew
1Center for Computational Quantum Chemsitry, University of Georgia, Athens, Georgia 30602, United States.
Abstract:
In this study a systematic theoretical investigation of Ge2CH2 is carried out. The singlet potential energy surface (PES) was explored using state-of-the-art theoretical methods including self-consistent field (SCF), coupled cluster theory incorporating single and double excitation (CCSD), perturbative triple [CCSD(T)] and full triples [CCSDT] with perturbative quadruple (Q), together with a variety of correlation-consistent polarized valence basis sets cc-pVXZ (where X = D, T, and Q). A total of eleven stationary points have been located on the Ge2CH2 singlet ground state PES. Among them, seven structures are minima (1S-7S), two are transition states (TS1 and TS2), and two are second-order saddle points (SSP1 and SSP2). The global minimum is predicted to be an exotic hydrogen-bridged structure 1S. The energy ordering of the seven minima (in kcal mol(-1)) obtained from focal point analysis using the extrapolation to complete basis set (CBS) limit with zero point vibrational energy (ZPVE), core correlation, diagonal Born-Oppenheimer (DBOC) and relativistic correction is 1S [0.0] < 2S [17.2] < 3S [18.3] < 4S [31.7] < 5S [39.9] < 6S [58.1] < 7S [82.1].
Related Concept Videos
Metallic Solids
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability. Many...
Coordination Number and Geometry
Energy Diagrams, Transition States, and Intermediates
Transition State Theory
Stability of Conjugated Dienes
A comparison of the enthalpies of hydrogenation of dienes reveals that conjugated dienes release less heat on hydrogenation, rendering them more stable than their nonconjugated analogs.
Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...

