subject
Physics, 10.07.2019 23:40 FlowerChild1229

Consider the electronic structure of the hydrogen molecule within the minimal basis set model using y as the lcao molecular orbitals for h. c is, + c, is, (a) use symmetry to determine the coefficients for the two possible lcao mos and give the normalized wavefunctions for both mos in terms of the overlap integral s= js, i,dt. show that the two mos are orthogonal to each other, and that the lower and igher energy mos can be denoted as the lo, and lo orbitals, respectively. you should clearly explain your reasoning (b) give the slater determinant representing the ground-state wavefunction of the hydrogen molecule in tems of the lo, and 1o mos and spin a/ b functions (g)expand the slater determinant to give the ground-state wavefunction in terms of aos. denote the covalent contributions and the ionic contributions. explain why this slater determinant fails miserably in describing the dissociation of the hydrogen molecule. l(ddescribe what the hartree-fock limit is. for hy model, state the means to go beyond the hartree-fock limit by giving the expression of an improved many-electron wavefünction.

ansver
Answers: 2

Other questions on the subject: Physics

image
Physics, 21.06.2019 15:10, tracijp
On a cold day, when the air temperature is 0°c, you empty your lungs and take a deep breath, filling your lungs with 4.2 l of air. if you hold your breath until the temperature of the air in your lungs reaches 37°c, what is the volume of the air in your lungs at that point, assuming the pressure does not change?
Answers: 1
image
Physics, 22.06.2019 06:40, animaljamissofab
How does the kinetic energy of a charge change as the charge moves under the effect of an electric field from higher potential to lower potential? a. the kinetic energy increases. b.the kinetic energy decreases. c.the kinetic energy remains the same. d.the kinetic energy is always zero.
Answers: 1
image
Physics, 22.06.2019 14:00, Amrinderkhattra
Give an example of a collision in real life. use the law of conservation of energy to describe the transfer of momentum. be sure and discuss the momentum before and after the collision occurs. you will need at least 3 sentences to thoroughly answer this question.
Answers: 1
image
Physics, 22.06.2019 15:30, Christyy1837
What are the similarities & differences between a thermistor and a light dependent resistor in physics?
Answers: 2
You know the right answer?
Consider the electronic structure of the hydrogen molecule within the minimal basis set model using...

Questions in other subjects:

Konu
Mathematics, 02.09.2019 02:30