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Chemistry LibreTexts

Homework 5 (Due 6/29/16 @ 10:00 a.m.)

  • Page ID
    52463
  • Name: ______________________________

    Section: _____________________________

    Student ID#:__________________________

    Q1

    A basis set is a set of functions used to create the molecular orbitals,which are expanded as a linear combination with coefficients to be determined. Apply the following questions to the three types of basis discussed in class and readings (atomic orbitals, Staler Type Orbitals and Gaussian orbitals):

    1. Provide the generic formula for each class.
    2. Provide one example of each class.
    3. What is the detractions and limitations of using each basis set in calculations (be specific)

    Q2

    What are the differences and similarities of the spatial part of the above three basis class?

    Q3

    What is the \(\zeta\) term in these basis sets and why does it exist?

    Q4

    What matters most, the specific basis set used or the resulting solutions (e.g., wavefunction and energies) from the calculation and why?