Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9590711 | Journal of Molecular Structure: THEOCHEM | 2005 | 9 Pages |
Abstract
Four new CnN2n (n=2-5) clusters are predicted to be stable by geometry optimization and vibration frequency verifications at B3PW91/6-31G* density functional (DFT) level. These clusters are in high symmetry (Dnh) and are energetic species. Three low-lying vertical electronic excitation energies are predicted by the time dependent (TD) B3PW91/6-31G* calculations. By employing accurate model chemistry method at G3MP2 level, the following thermo-chemical properties are predicted quantitatively at 298.15Â K and standard pressure. Enthalpies of formation are 916.1, 1275.7, 1455.5, and 1679.1Â kJ/mol for n=2-5, respectively. Adiabatic ionization potentials for C2N4, C3N6 and C4N8 are 954.7, 973.2 and 924.8Â kJ/mol. Vertical ionization potentials are 982.3, 1017.7, 961.6 and 981.4Â kJ/mol. Electron affinities are 82.2, 88.3, 113.0 and 145.0Â kJ/mol. Combustion enthalpies are â1726.2, â2491.0, â3075.8 and â3704.6Â kJ/mol for n=2-5, respectively. Four categories of bond breaking types and energies are discussed.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Li-Dong Hu, Ke-He Su, Hong Yue, Xin Wang, Juan-Li Deng, Zhen-Yi Wen,