18 Questions
What is the purpose of the STO-3G basis set for hydrogen?
To do a quick initial geometry optimization
How many basis functions are typically used to describe the wavefunction of the H atom in a minimal basis set?
One
What is the purpose of contracted Gaussian orbitals?
To combine primitive Gaussian functions into a single function
What is the notation Y1 = |2s> referring to?
The first excited state
How many primitive gaussians are used to describe the STO-3G basis function for hydrogen?
Three
What is the degree of contraction in the STO-3G basis set?
Three
What is the energy of the H atom with a STO-3G basis set?
12.697 eV
What is the purpose of introducing 'molecular' orbitals in quantum chemical calculations?
To construct MOs via basis functions
What type of basis set is used for the H atom in the given example?
STO-3G basis set
What is the relationship between atomic orbitals and basis functions in the context of quantum chemical calculations?
Atomic orbitals represent basis functions
What is the result of using a larger basis set in quantum chemical calculations?
Substantial improvements in computing energies and wavefunctions
What is the error in the energy of the H atom with a STO-3G basis set compared to the exact result?
87.7 kJ mol-1
What is the result of minimizing the value of e in the 3-21G basis set for the H atom?
e = -0.4961986 H
What is the error in kJ/mol when using the 3-21G basis set for the H atom?
9.978
How many s basis functions are used in the 6-311G basis set?
3
What is the purpose of using contracted Gaussian orbitals in basis sets?
To improve the accuracy of the calculation
What is the effect of using a larger basis set on the calculated energy of the H atom?
The energy decreases
What is the purpose of using atomic orbital approximations in basis sets?
To approximately represent the atomic orbitals
Understand the mathematical representations and graphical depictions of atomic orbitals, specifically 1s and 2s, in the Hydrogen atom. Learn about the Schrödinger Equation and basis sets in quantum mechanics.
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