HW_6.pdf - ChE 554 HW 6 Due Sunday:59 pm E Term 2020 1 Explain the following terms a MP2 b CI c CCSD d G2 2 Formaldehyde and hydroxymethylene are

HW_6.pdf - ChE 554 HW 6 Due Sunday:59 pm E Term 2020 1...

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ChE 554 E Term 2020 HW 6 Due: Sunday June 28, 11:59 pm 1. Explain the following terms: a. MP2 b. CI c. CCSD d. G2 2. Formaldehyde and hydroxymethylene are isomers. Calculate the isomerization energy (formaldehyde à hydroxymethylene) at several levels of theory (HF, MP2, MP4, and CCSD(T)). How do your calculated values compare with the experimental value of 54.9 kcal/mol? 3. Calculate the proton affinity energy for PH 3 (PH 3 + H + à PH 4 + ) using HF, B3LYP, and G2. Compare your results with the experimental value of 187.1 kcal/mol. Use webmo for this, which has G2 built into it. 4. Answer the following questions. a. Why is knowing the charge on atoms useful? b. Describe the different ways to calculate charges on atoms. c. Describe the different techniques to include solvation effects in molecular modeling. 5. Calculate the atomic charges for formaldehyde using the following methods: Mulliken
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  • Summer '20
  • Atom, Electric charge, Molecule, Chemical bond, Mulliken, Mulliken population analysis

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