Angular momentum

Angular momentum is a physical quantity that is important, particularly for

problems
the energy levels and spectra of atoms and molecules. In this section, the
angular momentum going
defined and its properties are described.
The angular momentum of a particle is defined as an outer product (vector
product)
r p of the position vector r stating the position (x, y, z) and momentum
This equation can be rewritten with the following components.
Based on the equation (1:21) Bohr's quantization condition is
(mv) (2r) = nh (n = 1,2,3, ...)
Note that l = MVR in the equation above, we get
l = nh
Thus, Bohr's quantization condition indicates that the magnitude of the orbital
angular momentum
of circular motion quantized to integer multiplication with h.
These relate to l can be obtained by using
equation (1:53) which is also used to lower the Hamiltonian operator using
polar coordinates (r, , ) we obtain the following equations
These equations will lead to a very useful expressions for momentum
corner squares. So it will be comparable with Legendre operator.
The nature of the characteristics of the operator has been studied in relation to
harmonic angles
, Some examples to be shown in the table 1.3. The following relationship is very
important.
This is for the eigen equation; are the eigen functions and are eigenvalues. l is
quantum numbers which determine the magnitude of the orbital angular
momentum. This is the quantum number
and limited to the square of the values
The following relationship to kompnen z of the angular momentum and can be
confirmed at
Table 1.3.
This is for the eigen equation; are the eigen functions and are eigenvalues. m is

quantum numbers for the z component of the orbital angular momentum and
has value
may be related to quantum number l in the area of -l to + l. As an example
for l = 1, then the value is probably the m = -1, 0, 1. Characteristics like that for l
and m
is related to the behavior of electrons in atoms. A similar relationship and also
important
in explaining the rotational state of the molecule. As studied in the rotor case
stiff of a diatomic molecule, Hamiltonian operator is comparable with Legendre
operator
in equation (1.100), the wave function for the molecule's rotation will be a
function of spherical harmonics.

According to the method Huckel integral numerical calculations must be avoided

wherever possible, methods
Simple Huckel simplify further the following approach. This method is
Traditional Huckel, which can be compared with Huckel method discussed in the
next section
and called the Huckel method. In Huckel conventional methods, approaches
electrons
usually used. When and estimated carefully, Huckel method can be applied
to
the more general case.
(1) Ignore the overlap integral
Integral overlap, much smaller than a case, can thus be ignored.
This approach yields the following equation which is much simpler than the
equation
normalization condition for molecular orbitals also simplifies to
(the sum of all the atomic orbitals
Because the assumption in the press. (5:22) associated with decomposition in
orthonormal set {q} with
press. (5:15), the sum of all the coefficients of molecular orbitals {i} satisfy the
following equation
2) Ignore resonance integral for non-bonded pairs of atoms
pq Spqmenjadi likewise very small when p and q are spatially far apart.
However, for couples bonded atoms pq must be taken into account, because its
value is very important. pq for couples blessings atom that is not negligible.

(3) parameterization resonance integral for couples bonded atoms.

Relying on a combination of atomic orbitals, pq considered as a parameter. In
many cases, the numerical value of should not be given. Sometimes
determined by experimentation. Although the value of important, its value
depends on the type of bond (see section 5.3)

(4) parameterization Coulomb integral

Depending on the type of atomic orbitals, Coulomb integral considered as a
parameter. is approximately equal to the energy of atomic orbitals, and the
sign is always negative. | | equal to the energy required to remove electrons
from atomic orbitals, which is roughly equal to the ionization energy. Although it
can often be used without value, as well as the relative value of the sign is very
important
metal complexes and organic compounds that have a structure that is not suited
for the simple Hckel method.
Expanded Huckel method
(1) Integral overlap Spa evaluated by direct integration using the function atom
obital
{q}. In many cases, used STO mentioned in section 4.3.
2) Integral resonance HPQ = pq (p q) is estimated using the following
equation.
In this equation, Coulomb integral q is involved in q atomic orbitals, and the
constant K is set to K
= 1.75. This equation can be deduced as follows. In the press. (5:20) that defines
the integral
resonance, the replacement operator H with a constant value which is assumed
to generate pq = Spq, and
Also in the press. (5:20) assuming an average integral for p q in exchange for
the integral for p q
generate pq = (p + q) / 2. This characteristic combined with the equation
(5:27). Equation (5:27)
generate important relationship that the resonance integral pq and the overlap
integral SPQ have
the opposite sign, because K> 0 and p <0, q <0 by the reasons given below.
Also in simple Hckel method, integral resonance overlap integral pq and SPQ
has a value
opposite.
(3) Integral Coulomb Hqq = q almost equal to the energy of atomic orbitals q,
and thus q

estimated by the following persmaan using electron ionization energy Iq in q q

= -Iq (5:28)
Here, Iq q positive and negative. An atom that will have a strong negativity
Iq large ionization energy, which will result in the value q. Instead, the atom
quntuk
weak negativity would be worth little. The value q for elekron valence orbitals
are usually in
range 5-30 eV. On the other hand, the value q for atomic orbitals in a shell
electrons have a greater value in the range of several hundred or thousand eV.