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Chemistry · Studypool

LAB 6: USING A COMPUTER TO CALCULATE MOLECULAR ORBITALS

Overview

In this lab we will be using Spartan, a computer application which can do fairly sophisticated molecular wavefunction calculations on a pc or mac computer. One goal of this experiment is to see how the actual energy levels calculated by the computer compare to the simple diagrams we sketch in our lectures and homework. A second goal is to see how the molecular orbitals actually look in three dimensions. Finally, we can look at the coefficients of the atomic orbitals that are used to construct the molecular orbitals, and thereby see the extent of different contributions of atomic orbitals to the molecular orbitals. toward the end of the lab there are questions that need to be answered, which will be the lab report. You do NOT have to have an Introduction, Methods,Results and Discussion format for this lab, only answer the 9 questions in the pdf attached.