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**The Hydrogen molecular ion:
**

Simplest molecule, important paradigm for molecular physics

-e

r1

R +e

r2

+e

**Hamiltonian for Hydrogen molecular ion
**

(under Born-Oppenheimer approximation)

Hamiltonian for electron motion

-e

r1

R

r2

Ground state energy of H

+e

+e

(total energy here means total molecular potential energy: for an internuclear distance R, the energy due to the electronic energy and the energy due to proton-proton Coulomb repulsion energy).

protons are heavy and hence slow, so when we consider the electron motion, R can hardly change. So fix R first.

Question: how to guess/find a fairly good

?

Guessing the ground state using linear combination of atomic orbitals (LCAO)

Trial wavefunction:

We only have one electron with coordinate r .

r1 Notes:

r are its distances from proton 1 and proton 2 2

Because the two protons should play the same role, this linear combination of atomic states as a guess for the molecular state seems to be very natural. The two atomic orbitals do have a nonzero overlap.

More comments on the trial wavefunction

http://www.dartmouth.edu/~chem81/thps/h2plus.html

Calculating the expectation value of the Hamiltonian on the trial state Step 1: Determine the normalization constant A

Strategy in working out the integrals

r2 = r - R R ө

1. Place one proton at the origin 2. Let R be in the z direction

r1= r

3. Use the following change of integration variables

Calculating the expectation value of the Hamiltonian on the trial state Step 2: Evaluate the expectation value of

Continuing the previous slide:

The two long terms are identical (inter-change index 1 and index 2)

where D and X are given by

Detailed calculation of D

=

Detailed calculation of X

Continuing the previous slide:

X=

Finally, the variational estimate of the ground state energy of is given by

This R-dependence then reflects the effective attraction induced by the electron between them, using a variational approach for the ground state. The total molecular hydrogen ion potential is given by this plus the direct Coulomb repulsion between the two protons:

Continued on the next slide

Continuing the previous slide: the R-dependence of the total interaction energy is hence

X = R/a, i.e., molecule size in units of Bohr radius

Our hydrogen molecular ion potential (dot-dashed line) compared with experimental date (filled dots)

Solid line is an empirical threeparameter model to be discussed on the next slide

From hydrogen molecular ion potential to a powerful empirical potential:

2

A potential function characterized by three parameters α

βγ

A related recent study for potential interest:

Some examples demonstrating the usefulness of the Xie-Gong three-parameter molecular potential:

Summary:

The construction of molecular states (molecular orbitals) from linear combination of atomic states (atomic orbitals) is a very powerful method for molecular physics applications. It can be regarded as a simple application of the variational principle. By using LCAO, we obtained an estimate (not even tried to do any optimization) of the interaction energy of the simplest molecule: Hydrogen molecular ion. The obtained potential curve is qualitatively correct. A recently proposed three-parameter molecular potential adapted from the Hydrogen molecular ion is also discussed.

The hydrogen molecular ion

The hydrogen molecular ion

Investigasi Dan Aplikasi Dalam Analisis Power Flow Pada Sistem Dinamik Non Linier_Marine Transport_Yang_Jian

by Dr. Ir. R. Didin Kusdian, MT.

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