2.HT Valence

Question 1

what is the Hamiltonian for a single electron atom

Answer 1

a

Question 2

what is the Hamiltonian for Hydrogen molecule

Answer 2

a

Question 3

what is the Born Oppenheimer approximation

Answer 3

a

Question 4

what is the electronic hamiltonian for single electron atom

Answer 4

a

Question 5

what is the general Schrödinger equation for electronic motion

Answer 5

a

Question 6

what is the general Schrödinger equation for nuclear motion

Answer 6

a

Question 7

derive the Schrödinger equation * REMOVE DERIVATION CARDS*

Answer 7

a

Question 8

what causes the Born-Oppenheimer approximation to break down for non-adiabatic behaviour

Answer 8

a

Question 9

draw the potential energy curves for Li+/H- and Li/H, and annotate with covalent and ionic behaviour

Answer 9

a

Question 10

what is the Hamiltonian for H2+

Answer 10

a

Question 11

what is the LCAO approximation

Answer 11

a

Question 12

derive the value of the orbital coefficients for H2+
** REMOVE DERIVATION CARDS ***

Answer 12

a

Question 13

draw the electron density distribution for bonding H2+ MO

Answer 13

a

Question 14

draw the electron density distribution for anti-bonding H2+ MO

Answer 14

a

Question 15

derive the orbital energies for H2+ ** REMOVE DERIVATION CARDS **

Answer 15

a

Question 16

what is the Coulomb integral

Answer 16

a

Question 17

what is the Resonance integral

Answer 17

a

Question 18

draw the potential energy curve for nuclear repulsion and electronic binding energy of bonding MO

Answer 18

a

Question 19

draw the potential energy curve for nuclear repulsion and electronic binding energy of anti-bonding MO

Answer 19

a

Question 20

evaluate the accuracy of the LCAO approximation

Answer 20

a

Question 21

define a molecular orbital

Answer 21

a

Question 22

what is Stark Splitting

Answer 22

a

Question 23

what is the orbital approximation

Answer 23

a

Question 24

what is the Pauli exclusion principle

Answer 24

a

Question 25

what is the general formula for defining Molecular Level Symbols

Answer 25

a

Question 26

what is the Schrödinger equation for H2 with the total wavefunction

Answer 26

a

Question 27

what is the Schrödinger equation for H2 with the spacial wavefunction

Answer 27

a

Question 28

what is the condition for electron positions in the spatial wavefunction

Answer 28

a

Question 29

what are the consequences of the orbital approximation

Answer 29

a

Question 30

*** come back to this after improving consequences of orbital approximation section in summary sheet ***

Answer 30

a

Question 31

what is the valence bond wavefunction for H2

Answer 31

a

Question 32

evaluate the use of the valence bond wavefunction

Answer 32

a

Question 33

write an equation for the electronic wavefunction of H2 combining MO and VB wavefunctions

Answer 33

a

Question 34

***

Answer 34

a

Question 35

what does the orbital approximation predict about the energies of different terms of the same electron configuration of a molecule

Answer 35

a

Question 36

why are the energies of different terms of the same electron configuration not degenerate

Answer 36

a

Question 37

what is the variation principle

Answer 37

a

Question 38

derive the approximate wavefunction for general n-electron molecule using the variation principle

Answer 38

a

Question 39

***

Answer 39

a

Question 40

what are the general rules of bonding in diatomic molecules

Answer 40

a

Question 41

what is the non-crossing rule

Answer 41

a

Question 42

draw the MO diagram for O2 and upwards

Answer 42

a

Question 43

what is the limit of large penetration

Answer 43

a

Question 44

draw the MO diagram for N2 and downwards

Answer 44

a

Question 45

what is the limit of small penetration

Answer 45

a

Question 46

what is the electron configuration of O2

Answer 46

a

Question 47

what are the different term symbols of the ground state configuration of O2

Answer 47

a

Question 48

what are Hund's rules

Answer 48

a

Question 49

compare the low lying states of C2

Answer 49

a

Question 50

what is the general formula for defining Molecular Term Symbols

Answer 50

a

Question 51

draw the MO diagram for linear AH2

Answer 51

a

Question 52

draw the Walsh diagram for bent and linear AH2

Answer 52

a

Question 53

what are the approximations of Huckely Theory

Answer 53

a

Question 54

what is the equation for charge density on atoms in a molecule

Answer 54

a

Question 55

what is the resonance stabilisation energy in Huckel Theory

Answer 55

a

Question 56

what is the equation for bond order of a MO

Answer 56

a

Question 57

what is the strength of hyperfine coupling to protons proportional to in ESR of radical cations

Answer 57

a

Question 58

what is the equation for the energy change attack of the attack of delocalised system

Answer 58

a

Question 59

why is attack at terminal position of delocalised systems energetically favourable

Answer 59

a

Question 60

draw the general MO diagrams for CnHn systems n=3,4,5,6,7,8

Answer 60

a

Question 61

derive the general expression for MO energy of even-membered rings

Answer 61

ad

Question 62

drive the general expression for MO energy of odd-membered rings

Answer 62

a

Question 63

what is perturbation theory

Answer 63

a

Question 64

what is the equation for first order perturbation theory

Answer 64

a

Question 65

what are the two categories of ring opening

Answer 65

a

Question 66

draw the correlation diagram for conrotatory and disrotatory ring-opening of cyclobutadiene

Answer 66

a

Question 67

what are the Woodward-Hoffmann rules based on

Answer 67

a

Question 68

*** DERIVATIONS ***

Answer 68

A