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Herein we demonstrate that the C cluster molecule is easily formed to . Cl, Br, I , respectively. The PM3 semiempirical molecular orbital method from Gaussian 94W computer program package was applied very well to these cluster molecules. According to the results in this study, the structures of geometrical optimization, ionization potential, energy gap, heat of formation, atomization energy, vibration frequency, and the remaining data of C H and C X cluster molecules. The above- calculated data prove that these unknown cluster molecules are stable and have a stable capacity similar to 1,3,5,7-tetrahaloadamantane molecules. They can be possibly synthesized experimentally in the near future.

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Herein we demonstrate that the C40 cluster molecule is easily formed to Td symmetry structure and its ground state is 5A2 open shell with four unpaired electrons. These four unpaired electrons are located at the tip points of the Td symmetry structure. This work also indicates that these four unpaired electrons can easily react with a single valence atom, such as hydrogen or halogen atoms, to form a stable carbon hydrogen cluster molecule, C40H4, and carbon halogen cluster molecules, C40X4 (X=F, Cl, Br, I), respectively. The PM3 semiempirical molecular orbital method from Gaussian 94W computer program package was applied very well to these cluster molecules. According to the results in this study, the structures of geometrical optimization, ionization potential, energy gap, heat of formation, atomization energy, vibration frequency, and the remaining data of C40H4 and C40X4 cluster molecules. The above‐calculated data prove that these unknown cluster molecules are stable and have a stable capacity similar to 1,3,5,7‐tetrahaloadamantane molecules. They can be possibly synthesized experimentally in the near future. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 68: 273–284, 1998

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