Abstract
Structure and energy separations of low-lying electronic states of Tln (n=3–5) clusters and their positive ions are computed using the complete-active-space multiconfiguration self-consistent field (MCSCF) (CASSCF) and the configuration interaction (CI) methods. The ground state of Tl3 is 4A2 with a near-equilateral geometry. Three near-degenerate states (3B3u, 1Ag, and 1Au) are found as candidates for the ground state of Tl4 with a perfect square geometry. The rhombus and the tetahedral geometries of Tl4 are 5 and 9 kcal/mol higher in energy, respectively. In the case of the Tl5 cluster, three important structures with C2v, C4v, and D3h symmetries are considered in the present study and it is found that the C2v and C4v geometries are the possible candidates for the ground-state geometry. The ionization energies of these clusters are also calculated. Mulliken population analyses and dissociation energies are given.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
