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- Sketch the molecular orbital energy level diagram for XeF and deduce its ground-state electron configuration. Is XeF likely to have a shorter bond length than XeF+?Is the electron density consistentwith equal contributions from the tworesonance structures for O3? Explain.By using FMO (orbital coefficients and delta EHOMO-LUMO), ALSO sizes of molecules, explain the regioselectivity .
- The existence of compounds of the noble gases was once a great surprise and stimulated a great deal of theoretical work. Sketch the molecular orbital energy level diagram for XeF and deduce its ground-state electron configurations. Is XeF likely to have a shorter or longer bond than XeF+?Question: In the context of Quantum Chemistry, how does the concept of electron correlation play a role in the accuracy of ab initio calculations for predicting molecular properties, and what are the major approaches used to account for this correlation in the computational methods?Do you expect the constant ,1 in (9.30) describing the susceptibility of the covalent bond to be positive or negative? Why?
- The existence of compounds of the noble gases was once a great surprise and stimulated a great deal of theoretical work. Sketch the molecular orbital energy level diagram for XeF and deduce its ground state electron configurations. Is XeF likely to have a shorter bond length than XeF+?Using the molecular orbital method and its qualitative explanations, justify that the bond formation energy in the B2 molecule is equal to -297 kJ mol-1, while in the ionized N2+ molecule it is equal to -842 kJ mol-1. Explain whether these molecules are diamagnetic or paramagnetic.Account for unsymmetrical hydrogen bonding
- (a) What is a kinetic isotope effect? (b) Do compounds ofhydrogen exhibit a relatively large or small kinetic isotope ef-fect? Explain. (c) Carbon compounds also exhibit a kinetic iso-tope effect. How do you expect it to compare in magnitude with that for hydrogen compounds? Why?(a) What does the term diamagnetism mean? (b) How doesa diamagnetic substance respond to a magnetic field?(c) Which of the following ions would you expect to bediamagnetic: N22 -, O22 -, Be22 + , C2-?Write the va lence bond wavefunction of a P2 molecule. Why is P4 a stable form of molecular phosphorus?