Final Report
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HW10 1.Make a geometry optimization for the CH3Cl molecule using B3LYP/6-31+G(d,p) method.
2.Using Excel or other tools to calculate the moment of inertia based on the masses and coordinates of the atoms, and compare to the output of Gaussian.
3.Calculate Ix, Iy, and Iz, and the rotational constants A, B, C. Compare your results to the output of Gaussian.
4.Simulate the IR and Raman spectra of CH3Cl. Compare them to the experimental data.
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HW11 1.Calculate the first two triplet states of He atom and tabulate the results as on page 18.
2.Using CASSCF to calculate all the energy states for the ground-state configuration of an oxygen atom.
3.Calculate the lowest three potential energy curves of H2 using the unrestricted CIS, CIS(D), and B3LYP with the aug-cc-pVTZ basis set.
4.Calculate the He energy diagram (right) using the d-aug-cc-pVTZ basis set. If the results are not satisfactory, adding more diffuse functions.
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HW12 1.Calculate the UV-VIS Spectrum for 7-Azaindole, what type of transition does the lowest-energy peak correspond to?
2.Reproduce the ESPT potential energy profile of 7AI dimer or DHNA on the ground and first excited states.
3.Calculate the thermodynamic properties of NH3, compare the S, Cv to the experimental values.
4.Calculate the DHº, DSº, and DGº for the 1/2 N2 + 3/2 H2 à NH3 reaction at 298.15 K, compare to the experimental values. What is the Keq at 298.15 K?
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| 2024/09/24 |
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•How was the 18F for the PET scan produced? How does PET scan work? |
| •How does a sodium-cooled fast nuclear reactor perform better than traditional one? |
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•Where do the C-14 atoms come form? How does the C-14 dating work? |
| 2024/10/01 |
| •Use Excel or other graphical programs to depict the R(v) curves for 300, 500, and 1000K. |
| •Derrive the Stefan-Boltzmann law and Wien Displacement from the blackbody radiation. |
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•Derrive Einstein's heat capacity formulas for simple solid. Plot the predicted molar heat capacity curve as a function of temperature for Cu. (qE = 240 K) |
| •Write a short biography (~1500 words) for a scientist mentioned in this course. |
| 2024/10/08 |
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Exercise 2 4.Where and when were the H, C, O, N, S, P and Fe nuclei in you body made? How? Exercise 3 ( at the end of the slides ) 1.What are the eigenfunctions of x and px? 2.What are the average of A if y is a linear combination of the eigenfunctions of A? 3.Prove that the following function is also a solution to the time-dependent Schrodinger equation where y1 and y2 are stationary state wavefunctions. |
| 2024/10/22 |
| 1.Prove the first two properties of a Hermitian operator in the previous slide.
2.Write the Hamiltonian for the Be atom explicitly. 3.Plot the Rnl and the radial distribution functions of 1s, 2s, and 2p orbitals as functions or r. 4.Justify the directional symbols of the real 2p and 3d orbitals. 5.Prove the degeneracy formula on page 11. |
| 2024/10/29 |
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1.Calculate the Lyman and Balmer series in nm and compare with experiments. 2.Work out all the term symbols for the ground-state configurations of C and N. 3.Find out the total electronic energy of He atom. (IP1 = 24.59 eV) 4.Plot the calculated and theoretical electron density of H atom as a function of r. |
| 2024/11/05 |
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1.Calculate the IE of the first 10 atoms in the periodic table. Compare them to the experimental values. 2.Make a statistical analysis of the above data. Compare the performance of different methods. WebMO:http://apollo.chem.ccu.edu.tw/~WebMO/cgi-bin/webmo_pro/login.cgi |
| 2024/11/12 |
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1.What are the percentages of the correlation energies in the total electronic energies of the second-row neutral atoms in the MP2/6-311+G(d,p) calculation? 2.Find the bond length and total energy of H3+ (D3h point group) using the CISD/aug-cc-pVTZ method (Scan). Compare your results with the accurate values. |
| 2024/11/19 |
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1.Calculate the structures of the hydrides (AHn) (A = Li~F) by using the internal coordinates to specify the geometry and the MP2/6-311+G(d,p) method. Compare to the experimental structures. 2.Finding all the conformations and relative energies of n-butane using the B3LYP/6-31+G(d,p) method. 3.Show the HOMO, LUMO, and the eletrostatic potential map for pyrrole using the B3LYP/6-31+G(d,p) method. |
| 2024/11/26 |
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1.Calculate the EAs of He, Ne, and Ar by adding diffuse functions to 6-31++G(d,p) basis sets. (HF, MP2, B3LYP) 2.Calculate the EAs of He, Ne, and Ar by using the d-aug-cc-pVTZ basis sets. 3.Calculate the total atomization energies of H2, CH4, NH3, H2O, HF, CO, N2, HCN using MP2, B3LYP, M06-2X with 6-31+G(d,p), and compare them to the accurate data. (De) https://comp.chem.umn.edu/db/dbs/mgae109.html 4.Calculate the structure and bond energy of AuCl4- complex using the B3LYP functional with the aug-cc-pVDZ(pp) basis set. |
| 2024/12/03 |
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1.Make a geometry optimization for the CH3Cl molecule using B3LYP/6-31+G(d,p) method. 2.Using Excel or other tools to calculate the moment of inertia based on the masses and coordinates of the atoms, and compare to the output of Gaussian. 3.Calculate Ix, Iy, and Iz, and the rotational constants A, B, C. Compare your results to the output of Gaussian. |
| 2024/12/10 |
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1.Simulate the IR and Raman spectra of CH3Cl. Compare them to the experimental data. 2.Calculate the first two triplet states of He atom and tabulate the results as on page 18. 3.Using CASSCF to calculate all the energy states for the ground-state configuration of an oxygen atom. 4.Calculate the lowest three potential energy curves of H2 using the unrestricted CIS, CIS(D), and B3LYP 5.Calculate the He energy diagram (right) using the d-aug-cc-pVTZ basis set. If the results are not |
| 2024/12/17 |
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1.Calculate the UV-VIS Spectrum for 7-Azaindole, what type of transition does the lowest-energy peak correspond to? 2.Reproduce the ESPT potential energy profile of 7AI dimer or DHNA on the ground and first excited states. 3.Calculate the thermodynamic properties of NH3, compare the S, Cv to the experimental values. 4.Calculate the DHº, DSº, and DGº for the |