(2) Electrons in Atoms and Molecules Flashcards

1
Q

See page 17 of document for a mathematical representation of a stationary state for a wave function

A

Do it

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2
Q

Describe the relationship between the following operators:

H, L^2, L_z

A

They all commute

- Can know them both simultaneously and precisely

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3
Q

Describe the range for E_n in terms of l

A

l = 0,1,2,… n-1

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4
Q

See page 17 of document for the equations for the energy eigenvalues and the potential of a hydrogen atom

A

DO it

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5
Q

Briefly state the Pauli exclusion principle

A

Two fermions cannot occupy the same state in space unless they have different spin states

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6
Q

Describe the energy of the orbitals in terms of the orbital quantum number (l)

A

The energy of the orbitals increases as l increases

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7
Q

Describe the steps for electronic configurations

A
  • Z electrons
  • Each n state has n sub shells labelled by l e.g. n=3 has l = 0,1,2
  • Each l subshell can take up to 2(2l+1) electrons. Start from lowest l and fill up
  • 3d and 4s are close in energy, as are 4d, 5s, and 5d and 6s etc.
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8
Q

When solving problems involving molecules, what approximation do we make?

A

Neglect the nuclei’s KE

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9
Q

Describe the electronic and Coulomb energy of a nuclei

A

The nuclei are in the position of minimum electronic and nuclear Coulomb energy
- Electrons bond nuclei together in molecules

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10
Q

State the two types of bonding

A
  • Covalent

- Ionic

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11
Q

Briefly describe covalent bonds

A
  • Atoms share electron pairs

- Usually form between two or more non metals

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12
Q

Briefly describe ionic bonds

A
  • Valence electrons are completely transferred

- Occur between metals and non-metals

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13
Q

See page 17 of document for the potential for a covalent bond graph

A

Do it

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14
Q

What is an anti-symmetric wave function?

A

One where the interchange of the coordinates of any two electrons changes the output sign of the wave function

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15
Q

See page 17 for an approximation for the Hamiltonian of Helium nucleus

A

Do it

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16
Q

State what three terms were included in the approximation for the helium nucleus’ Hamiltonian

A

Kinetic energy for the first and second (grad squared term), their repulsion with each other (-2e^2 term) and their attraction with the nucleus (final term)

17
Q

Describe density functional theory

A

It takes the multi electron prolem, and the external influence from the static nuclei and deals with electronic density

18
Q

Describe the relationship between the ground state energy and the electronic density (DFT)?

A

The ground state energy is dependent on this density

19
Q

See page 17 of document for the mathematical representation of DFT

A

Do it

20
Q

How can n(r) be obtained?

A

Solving the SE for a SINGLE electron moving in a potential set up by the nuclei and all other electrons