Research Article published by Cogent OAThe properties of trimer Cs3X3 and tetramer Cs4X4 (X = Br, I) molecules have been studied using DFT with B3LYP5 functional and MP2 and MP4 methods. Two equilibrium geometrical structures of trimers, hexagonal (D3 h) and “butterflyshaped” (Cs), and one for tetramers, distorted cubic (Td), are confirmed to exist; geometrical parameters and vibrational spectra are determined. The relative concentration of Cs3X3 isomers has been evaluated; the butterfly-shaped isomer dominates over hexagonal in saturated vapour in a broad temperature range. The dissociation reactions through different channels have been considered and enthalpies of formation ΔfH°(0) of clusters determined:−858 ± 20 kJ mol−1 (Cs3Br3...
The possible geometrical structures and relative stability of transition metal chromium-phosphorous ...
We report density-functional calculations, carried out in a quantum-chemical approach using localise...
© CSIRO 2008Density functional calculations were performed to determine the equilibrium structures, ...
The properties of trimer Cs3X3 and tetramer Cs4X4 (X = Br, I) molecules have been studied using DFT ...
A Dissertation Submitted in Partial Fulfillment of the Requirements for the Degree of Doctor of Phil...
This research article published by Taylor & Francis Online, 2015The properties of neutral molecules ...
This research article published by the British Journal of Applied Science & Technology, Vol.: 9, Iss...
This research article published by Science Publishing Group, 2015The geometrical structure and the v...
This research article published by Elsevier B.V., 2016The properties of neutral molecular Cs2Cl2, Cs...
This research article published by Springer Nature Switzerland AG., 2011The geometrical structure, t...
Different isomeric forms of BnCm clusters with n = 0, ..., 5, m = 0, ..., 5 with the isomerization e...
This research article published by Rwanda Journal, 2012Theoretical study of properties of Cs2Cl+, Cs...
Copyright © 2004 CSIRO We report Density Functional Theory (DFT) calculations on mixed-metal tetram...
A Dissertation Submitted in Partial Fulfillment of the Requirements for the Degree of Doctor of Phil...
The clustering behaviour of constituent atoms in bimetallic clusters (A4B4) is investigated for a va...
The possible geometrical structures and relative stability of transition metal chromium-phosphorous ...
We report density-functional calculations, carried out in a quantum-chemical approach using localise...
© CSIRO 2008Density functional calculations were performed to determine the equilibrium structures, ...
The properties of trimer Cs3X3 and tetramer Cs4X4 (X = Br, I) molecules have been studied using DFT ...
A Dissertation Submitted in Partial Fulfillment of the Requirements for the Degree of Doctor of Phil...
This research article published by Taylor & Francis Online, 2015The properties of neutral molecules ...
This research article published by the British Journal of Applied Science & Technology, Vol.: 9, Iss...
This research article published by Science Publishing Group, 2015The geometrical structure and the v...
This research article published by Elsevier B.V., 2016The properties of neutral molecular Cs2Cl2, Cs...
This research article published by Springer Nature Switzerland AG., 2011The geometrical structure, t...
Different isomeric forms of BnCm clusters with n = 0, ..., 5, m = 0, ..., 5 with the isomerization e...
This research article published by Rwanda Journal, 2012Theoretical study of properties of Cs2Cl+, Cs...
Copyright © 2004 CSIRO We report Density Functional Theory (DFT) calculations on mixed-metal tetram...
A Dissertation Submitted in Partial Fulfillment of the Requirements for the Degree of Doctor of Phil...
The clustering behaviour of constituent atoms in bimetallic clusters (A4B4) is investigated for a va...
The possible geometrical structures and relative stability of transition metal chromium-phosphorous ...
We report density-functional calculations, carried out in a quantum-chemical approach using localise...
© CSIRO 2008Density functional calculations were performed to determine the equilibrium structures, ...