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Atomic Orbitals in H Atom

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Questions and Answers

What is the purpose of the STO-3G basis set for hydrogen?

To do a quick initial geometry optimization (correct)

To describe the wavefunction accurately

To approximate the atomic orbital

To calculate the energy of the 2s state

How many basis functions are typically used to describe the wavefunction of the H atom in a minimal basis set?

Four

One (correct)

Three

Two

What is the purpose of contracted Gaussian orbitals?

To approximate the atomic orbital

To add polarization functions

To describe the effective core potential

To combine primitive Gaussian functions into a single function (correct)

What is the notation Y1 = |2s> referring to?

The first excited state Signup and view all the answers

How many primitive gaussians are used to describe the STO-3G basis function for hydrogen?

Three Signup and view all the answers

What is the degree of contraction in the STO-3G basis set?

Three Signup and view all the answers

What is the energy of the H atom with a STO-3G basis set?

12.697 eV Signup and view all the answers

What is the purpose of introducing 'molecular' orbitals in quantum chemical calculations?

To construct MOs via basis functions Signup and view all the answers

What type of basis set is used for the H atom in the given example?

STO-3G basis set Signup and view all the answers

What is the relationship between atomic orbitals and basis functions in the context of quantum chemical calculations?

Atomic orbitals represent basis functions Signup and view all the answers

What is the result of using a larger basis set in quantum chemical calculations?

Substantial improvements in computing energies and wavefunctions Signup and view all the answers

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 Signup and view all the answers

What is the result of minimizing the value of e in the 3-21G basis set for the H atom?

e = -0.4961986 H Signup and view all the answers

What is the error in kJ/mol when using the 3-21G basis set for the H atom?

9.978 Signup and view all the answers

How many s basis functions are used in the 6-311G basis set?

3 Signup and view all the answers

What is the purpose of using contracted Gaussian orbitals in basis sets?

To improve the accuracy of the calculation Signup and view all the answers

What is the effect of using a larger basis set on the calculated energy of the H atom?

The energy decreases Signup and view all the answers

What is the purpose of using atomic orbital approximations in basis sets?

To approximately represent the atomic orbitals Signup and view all the answers