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a) Which of the following chemical species could have their electronic ground state energy and wavefunction satisfactorily described by a restricted Hartree-Fock (RHF) calculation? Explain your reasoning. For those which cannot be described by RHF, suggest one suitable alternative method.

a) Which of the following chemical species could have their electronic ground state energy and wavefunction satisfactorily described by a restricted Hartree-Fock (RHF) calculation? Explain your reasoning. For those which cannot be described by RHF, suggest one suitable alternative method.

Physical Chemistry
Physical Chemistry
2nd Edition
ISBN:9781133958437
Author:Ball, David W. (david Warren), BAER, Tomas
Publisher:Ball, David W. (david Warren), BAER, Tomas
Chapter15: Introduction To Electronic Spectroscopy And Structure
Section: Chapter Questions
Problem 15.47E
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This question relates to the material from Dr Hele on Quantum Mechanical methods a) Which of the following chemical species could have their electronic ground state energy and wavefunction satisfactorily described by a restricted Hartree-Fock (RHF) calculation? Explain your reasoning. For those which cannot be described by RHF, suggest one suitable alternative method. i. ii. iii. iv. V. He He+ The allyl anion The allyl radical The allyl cation Allyl anion Allyl radical Allyl cation
Transcribed Image Text:This question relates to the material from Dr Hele on Quantum Mechanical methods a) Which of the following chemical species could have their electronic ground state energy and wavefunction satisfactorily described by a restricted Hartree-Fock (RHF) calculation? Explain your reasoning. For those which cannot be described by RHF, suggest one suitable alternative method. i. ii. iii. iv. V. He He+ The allyl anion The allyl radical The allyl cation Allyl anion Allyl radical Allyl cation
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