Answered step by step
Verified Expert Solution
Question
1 Approved Answer
(a) (i) For a two-electron system, prove that a Hartree product of spin orbitals does not obey the Pauli principle. (6 marks) (ii) Give the
(a) (i) For a two-electron system, prove that a Hartree product of spin orbitals does not obey the Pauli principle. (6 marks) (ii) Give the general mathematical expression for a Gaussian primitive basis function and discuss the parameters that characterise it. (4 marks) (b) Write the electronic Hamiltonian operator, , in atomic units for each of the Se atom, H, H2+ and CH3+. (10 marks) (c) What is the main difference between Hartree and Hartree-Fock theory and why does this difference matter? (5 marks) (a) (i) For a two-electron system, prove that a Hartree product of spin orbitals does not obey the Pauli principle. (6 marks) (ii) Give the general mathematical expression for a Gaussian primitive basis function and discuss the parameters that characterise it. (4 marks) (b) Write the electronic Hamiltonian operator, , in atomic units for each of the Se atom, H, H2+ and CH3+. (10 marks) (c) What is the main difference between Hartree and Hartree-Fock theory and why does this difference matter
Step by Step Solution
There are 3 Steps involved in it
Step: 1
Get Instant Access to Expert-Tailored Solutions
See step-by-step solutions with expert insights and AI powered tools for academic success
Step: 2
Step: 3
Ace Your Homework with AI
Get the answers you need in no time with our AI-driven, step-by-step assistance
Get Started