Ab initio and DFT investigation of structures and energies of low-lying isomers of ZnxSex (x = 1-4) clusters

@article{Boo2007AbIA,
  title={Ab initio and DFT investigation of structures and energies of low-lying isomers of ZnxSex (x = 1-4) clusters},
  author={B. Boo and Hanjoung Cho and D. Kang},
  journal={Journal of Molecular Structure-theochem},
  year={2007},
  volume={806},
  pages={77-83}
}
Abstract Structures and energies of low-lying isomers of ZnxSex (x  = 1–4) clusters have been explored with the B3LYP, MP2, and CCSD(T) methods using a basis set of 6-31G(d). Counterpoise (CP)-corrected single point energy calculations on the CP-B3LYP/6-31G(d)-optimized geometries indicate that a singlet Dnh (n = 2–4) isomers are lowest in energy in the respective ZnxSex (x = 2–4) clusters. We report the CP-corrected electronic, zero-point vibrational, thermal, and interaction energies, and… Expand
Structures and optical absorptions of PbSe clusters from ab initio calculations.

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