Physical Chemistry Questions: 3. Write down the simplest appropriate LCAO (linear combinations of atomic orbitals) variational...

Physical Chemistry Questions:

3. Write down the simplest appropriate LCAO (linear combinations of atomic orbitals) variational wavefunction and give the explicit expressions for the atomic orbitals used, i.e., how they depend on the coordinates.

4. Write down the variational formula for the energy and give explicit expressions for the integrals that have to be computed. Don’t compute all the integrals, as it is too time consuming, but point out which are easy to evaluate and which are equivalent. Give an interpretation of the terms (e.g., “coulomb integral”)

Since it says "simplest" wavefunction i'm assuming its a H2+ system.

Solutions

Expert Solution

queen_honey_blossom answered 1 year ago

Next > < Previous

Related Solutions

This is a physical chemistry question. Write down for yourself the secular determinant for the hypothetical...

This is a physical chemistry question. Write down for yourself the secular determinant for the hypothetical molecule linear H3 making the Huckel approximation, using the 1s atomic orbitals from each atom as the basis set. Given that α=-2.00 eV and β= -2 eV, what is the total electronic energy in eV?

step by step physical chemistry, Describe the structures of 1,3-butadiene and 1,3-pentadiene using hybrid orbitals.

Subject: Physical Chemistry Topic: Molecular Orbital Theory Explain why the energy stabilization for bonding orbitals is...

Subject: Physical Chemistry Topic: Molecular Orbital Theory Explain why the energy stabilization for bonding orbitals is less than the destabilization energy for antibonding orbitals.

3. Load the dataset called ec122a.csv and decide the appropriate regression to run. Write down what...

3. Load the dataset called ec122a.csv and decide the appropriate regression to run. Write down what transformations, corrections, etc... you make and why. y1 x1 5.3478787576716 -0.930542577578737 -69.4411002445282 -14.3360876802962 17.6647698924475 1.81741420842464 98.6511466667161 16.8769469917607 14.7965900933862 1.44147861051093 -34.5302655286703 -8.00737844994315 93.0899709372717 15.9601981407006 9.21693205816442 0.677367144474178 82.6007511115692 13.940352476942 115.798113882096 21.2544523041556 210.387049747658 38.2407928740359 25.53810654411 2.87106608048978 103.832140647001 18.1287219709914 69.9887102526973 11.9894172917371 115.53192498448 20.8016798770016 121.344292025264 22.0189019228638 92.7341812552436 15.9508245127554 141.336831165046 25.3838968113616 43.9676084746945 6.62783843142594 170.312498248916 30.6056891002234 100.141722965535 18.0744156617512 135.127526516403 25.1557427275658 35.4910615569294 5.34067840867235 49.0886162426323 7.66630180243485 183.23305880313 33.6747888141339 133.899669788226 31.0484776835843 119.472386558899 19.6774321421239 158.382012262513...

Physical Chemistry Atoms and Molecules Write a Slater determinant for the lithide ion, Li− .

3. Solve the following linear programming problem. You must use the dual. First write down the...

3. Solve the following linear programming problem. You must use the dual. First write down the dual maximization LP problem, solve that, then state the solution to the original minimization problem. (a) Minimize w = 4y1 + 5y2 + 7y3 Subject to: y1 + y2 + y3 ≥ 18 2y1 + y2 + 2y3 ≥ 20 y1 + 2y2 + 3y3 ≥ 25 y1, y2, y3 ≥ 0 (b) Making use of shadow costs, if the 2nd original constraint changed...

1 a). Write down the Slater determinant for Lithium. Expand the determinant into linear combination of...

1 a). Write down the Slater determinant for Lithium. Expand the determinant into linear combination of products. b). Write down the Slater determinant for Beryllium. Expand the determinant into linear combination of products.

2. For each of the following situations, write down (a) the most appropriate graphical display for...

2. For each of the following situations, write down (a) the most appropriate graphical display for the data, and (b) identify a statistic that you might be interested in regarding the data. (i) [2 marks] A survey given to 400 high school students asked the following question: "How many minutes do you study on a typical weeknight?". (ii) [2 marks] Students in Statistics classes made up of 360 students were asked the main method of transportation to school. Students answers...

Problem 3 Gauss Markov Theorem (i) Write down the formula for the standard error of the OLS estimate, , from a multiple linear regression.

Problem 3 Gauss Markov Theorem (i) Write down the formula for the standard error of the OLS estimate, , from a multiple linear regression. (ii) In your answer io part (i), what is ? What is the íurmla for (iii) State the Gauss Markov Theorem, including the assumptions (i.e., write E[u|x1,...,xk] not MLR4)

1)Write down the optimization problem defining the lasso estimator in the context of a linear model...

1)Write down the optimization problem defining the lasso estimator in the context of a linear model 2) (continued) Do the degrees of freedom of the estimator increase or decrease as a function of tuning the parameter? Explain.

Subjects