Chemistry 883
Problem set 1
Fall 2008
due Thursday September 11, 2008
1. Show explicitly that A3 A3 = 3!A3
2. Suppose that the electron configuration of Be is 1s 2 2s 2 . Calculate the energy of Be
using the following integrals.
1
1s 2 1s = 6.77222
2
1
2
Two electron atoms
(1, 2) = A (1) (2)
F =
2
= 1 2 Z + (2)dV (2)
F
1
r1 r12
2
= c A A + cB B
a 3 ar
b3 br
A =
e & A = e
z
1
1
E = 2 2 + (1) (2)
(1) (2)
r
r12
2
atom
a
b
He
1.45
(1.45460)*
(1.45)
2.48
(2.48230)*
(2.48)
3.45
(3.34764)*
(3.35)
4.45
(4.24
Computational Chemistry
Quantitative modeling of chemical properties
by computer-implemented techniques
Isolated molecule properties
- charge density
- dipole moment
- bond energy
- geometry
- etc
Gaussian-2000
Gamess
Hondo
Mopac
Quantum Chemistry
Determi
Variation Principle It is not possible to solve the Schrodinger equation exactly for systems with 2 or more electrons and we invariably must approximate the solution. The primary tool used to construct approximate solutions is the Variation principle. Sup
In this assignment you will calculate the energy of the wavefunction
(1, 2, 3, 4) = C1A1s1s 2s 2s + C2A 1s1s 2 px 2 px
+ C3A 1s 1s 2 p y 2 p y + C4A1s1s 2 pz 2 pz
Where 1s and 2s are the 1s and 2s orbitals of 1S Be and the 2 pi are the Be 2p orbitals.