Computational Study of Properties and Behavior Diatomic l.li.Iolecule Period II with Hydrogen Atom and without Hydrogen Atom

• Main Author: Hakim, Lukman
• Format: Final Project
• Language: Indonesia
• Subjects: Kimia
• Online Access: https://digilib.itb.ac.id/gdl/view/38044
• Institution: Institut Teknologi Bandung

Diatomic molecules are simple molecules. It can form many varieties of bonding type, for example, single bond, double bond, and triple bond. The Molecular orbital theory has been used in many general chemistry textbooks to describe the process of bonding formation of diatomic molecules. But, the rule of order of molecular orbital energy can not be explai- ned clearly, for example, different types of configuration ?-? orbital in diatomic molecules with a number of electrons less than or equal to 14 and more than 14. The Goal of this research is to determine the regularity of forming molecular orbital for diatomic molecules with and without hydrogen atom using larger basis sets. In this research, the determination of the molecular geometry with CISD method and basis sets Aug-cc-pVTZ produced highly accurate result, the molecular structure is in agreement with experimental data. Calculation of dissociation energies (De ) for diatomic molecules with this method have difference values between experimental data and computational result in the range of errors from 6 to 25 %. However, in OF and F2 molecules, the error ranges reach 47 to 70 %. The error is known from electron correlation that influenced by the size of the molecule. The resulting molecular orbital diagram showed that the change in the orbital ? ? ? is not related to the number of ele- ctrons in molecules as it has been understood so far, but is influenced by the size of the molecule.