in recent years there has been considerable interest in the structures, energies and thermodynamics of(gan)4 clusters and it is the subject of many experimental and theoretical studies because of theirfundamental importance in chemical and physical process. all calculation of this study is carried outby gaussian 98. geometry optimization for (gan)4 nanocluster are be fulfilled at b3lyp, b1lypan...

The synthesis of SmCl3(THF)3 from SmCl3.6H2O is described. The reaction of SmCl3(THF)3 with NaBH4 in dry THF gave white microcrystalline tris (tetrahydroborato) tris (tetrahydrofuran) samarium (III), Sm(BH4)3(THF)3. The vibrational and magnetic properties of Sm(BH4)3...

The one-third paradigm of PBE0 density functional, PBE0-1/3, has shown to be a successful method for various properties. In this paper, the applicability of PBE0-1/3 is put into broader perspective for transition metals chemistry. As a comparative study, the performance of PBE0 and PBE0-1/3 has been assessed for geometries and vibrational frequencies of some transition metal hydrides and transi...

Aims. We study the emission and absorption of CO ro-vibrational lines in the spectra of intermediate mass pre-main-sequence stars with the aim to determine both the spatial distribution of the CO gas and its physical properties. We also aim to correlate CO emission properties with disk geometry. Methods. Using high-resolution spectra containing fundamental and first overtone CO ro-vibrational e...

The quantum thermal bath (QTB) has been presented as an alternative to path-integral-based methods to introduce nuclear quantum effects in molecular dynamics simulations. The method has proved to be efficient, yielding accurate results for various systems. However, the QTB method is prone to zero-point energy leakage (ZPEL) in highly anharmonic systems. This is a well-known problem in methods b...