DFT study on the ground and the first excited states of gallium monohalides

• Published in: Chemical physics letters 2002-08, Vol.362 (3), p.190-198
• Main Authors: Yang, Xinzheng, Lin, Meirong, Zou, Wenli, Zhang, Baozheng
• Format: Article
• Language: English
• Subjects: Atomic and molecular physics; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations); Corrections to electronic structure; Density-functional theory; Electronic structure of atoms, molecules and their ions: theory; Exact sciences and technology; Physics; Relativistic and quantum electrodynamic effects in atoms and molecules
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/S0009-2614(02)01034-5

The spectroscopic constants (SCs) of the ground states and the first excited states of gallium monohalide diatomic molecules are carried out, by using the density functional theory (DFT) with different local density approximation (LDA) and general gradient approximations (GGA), for the first time. The results obtained by different LDAs and GGAs are compared with the observed values and the theoretical results; and also compared to the results calculated with and without a combined scalar and zero order regular approximation (ZORA) relativistic corrections, respectively, showing that DFT with appropriate LDAs and GGAs are fairly successful for dealing with the ground and first excited states of these molecules with heavy elements. Furthermore, the scalar and ZORA relativistic correction are suggested as good approximate approaches.