Anharmonic vibrational spectroscopy of germanium-containing clusters, Ge(x)C(4−x) and Ge(x)Si(4−x) (x = 0-4), for interstellar detection

25 March 2024, Version 2
This content is a preprint and has not undergone peer review at the time of posting.


An extensive, high-level theoretical study on tetra-atomic germanium carbide/silicide clusters is presented. Accurate harmonic and anharmonic vibrational frequencies and rotational constants are calculated at the CCSD(T)-F12a(b)/cc-pVT(Q)Z-F12 levels of theory. With growing capabilities to discern more of the chemical composition of the interstellar medium (ISM), an accurate database of reference material is required. The presence of carbon is ubiquitous in the ISM, and silicon is known to be present in interstellar dust grains, however germanium-containing molecules remain elusive. To begin understanding the presence and role of germanium in the ISM, we present this study of the vibrational and rotational spectroscopic properties of various germanium- containing molecules to aid in their potential identification in the ISM with modern observational tools such as the James Webb Space Telescope. Structures studied herein include rhomboidal (r-), diamond (d-), and trapezoidal (t-) tetra-atomic molecules of the form Ge(x)C(4−x) and Ge(x)Si(4−x) , where x=0-4. The most promising structure for detection is r-Ge(2)C(2) via the ν4 mode with a frequency of 802.7 cm−1 (12.5 μm) and an intensity of 307.2 km mol−1. Other molecules potentially detectable, i.e., through vibrational modes or rotational transitions, include r-Ge(3)C, r-GeSi(3), d-GeC(3), r-GeC(3), and t-Ge(2)C(2).


Anharmonic vibrational spectroscopy
Coupled cluster
Computational chemistry

Supplementary materials

Supplementary Information: Anharmonic vibrational spectroscopy of germanium-containing clusters, Ge(x)C(4−x) and Ge(x)Si(4−x) (x = 0-4), for interstellar detection
Supplementary information for main text containing: The relative zero-point vibrational energies of all species, vibrational frequencies and/or rotational constants for r-C(4), r-Si(4), Ge(2)Si(2) isomers, and Ge(3)Si isomers, probabilities of all possible combinations of germanium isotopes for each group of structures, T1 diagnostics, con- figuration coefficients from CASSCF computations, and Cartesian coordinates of all species studied.


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