課程作業
課程作業
| 2023/09/12 |
| •Please use ChatGPT to explore the computational chemistry knowledge |
| •Install Spartan on your computer |
| •Learn to use VPN connection |
| •Build the molecules and operate various functions on WebMO |
| 2023/09/19 |
| •Please use ChatGPT to explore the computational chemistry knowledge |
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•Construct the following molecules with Cartesian coordinates and Internal coordinates |
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Cartesian coordinates |
| Internal coordinates Methane、Ethane、Phosphorus pentachloride、trans-1,2-Dichloroethene、Formaldehyde |
| 2023/09/26 |
| •Please use ChatGPT to explore the two questions about computational chemistry knowledge ( except homework ) |
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•Use Gaussian、 Spartan or WebMO to calculate the ionization energy of atoms with atomic number 1~18, by using HF、B3LYP and MP2 theoretical methods with 6-31G** and 6-311G** basis set, and do some simple statistical analysis. |
| experimental value: Computational Chemistry Comparison and Benchmark DataBase |
| 2023/10/03 |
| •Please use ChatGPT to explore one question about computational chemistry knowledge and follow up with further inquiries about any unfamiliar terms ( except homework ) |
| •Use Gaussian、 Spartan or WebMO to calculate the Electron Affinity of atoms with Hydrogen and Helium, by using B3LYP、MP2 and M062X theoretical methods with 6-31G**、6-311G**、6-31++G** and 6-311++G** basis set, and do some simple statistical analysis. |
| •Use Gaussian、 Spartan or WebMO to calculate the Electron Affinity of atoms with atomic number 3~18, by using B3LYP、MP2 and M062X theoretical methods with 6-31G**、6-311G**、6-31+G** and 6-311+G** basis set, and do some simple statistical analysis. |
| 2023/10/17 |
| •Please use ChatGPT to explore a thematic series of questions within the scope of computational chemistry and follow up with further inquiries about any unfamiliar terms ( except homework ) |
| •Make corrections to the assignments for the previous weeks and try to insights into the differences in calculations of IE and EA when using various theoretical methods. |
| 2023/10/24 |
| •Please use ChatGPT to explore a thematic series of questions within the scope of computational chemistry and follow up with further inquiries about any unfamiliar terms ( except homework ) |
| •Use Gaussian or WebMO to calculate the Electron Affinity of Helium、Neon、Argon, by using B3LYP、MP2 and M062X theoretical methods with cc-pVTZ、aug-cc-pVTZ、d-aug-cc-pVTZ basis set, and do some simple statistical analysis.(check your unit、analysis tools) |
| •Try to add an additional set of diffuse functions for the s orbital of He, and the s and p orbitals of Ne and Ar. ( in the 6-31G basis set ) |
| •Try to use Gaussian or WebMO to optimize the H₃⁺ molecule and calculate the linear dissociation energy according to the formula provided in the PDF lecture. |
| 2023/10/31 |
| •Please use ChatGPT to explore a thematic series of questions within the scope of computational chemistry and follow up with further inquiries about any unfamiliar terms ( except homework ) |
| •Make corrections to the assignments for the previous weeks. |
| •Calculate the structures and atomization energies (AE) of XHn (X = H~Ne) by using B3LYP、MP2 theoretical methods with 6-31+G(d,p)、aug-cc-pVTZ then compare with the experimental values. |
| PDF: Total Atomization Energies for Hydrides |
| 2023/11/22 |
| •Please use ChatGPT to explore a thematic series of questions within the scope of computational chemistry and follow up with further inquiries about any unfamiliar terms ( except homework ) |
| •Calculate the structure and frequencies of XHn (X = H~Ne) by using B3LYP theoretical method with 6-31+G(d,p) then compare with the experimental values. |
| •Calculate the single point energy of XHn (X = H~Ne) by using CCSD(T) theoretical method with aug-cc-pVTZ ( the structure obtained from the previous homework ), and then use those energy to calculate the standard enthalpy of formation (ΔH°f) then compare with the experimental values. Hint : CCSD(T)/aug-cc-pVTZ geom=allchk guess=read |
| 2023/11/28 |
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•Please use ChatGPT to explore a thematic series of questions within the scope of computational chemistry and follow up with further inquiries about any unfamiliar terms ( except homework )
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| •Find the transition state structure and calculate the barrier height (ΔV≠) for the following reaction. reaction：HNC → HCN methods : MP2/aug-cc-pVTZ、MP2/6-31+G** |
| •Calculate the k(rate constant) at different temperatures (at least 3 different temperatures) for the following reaction and plot of ln(k) versus 1000/T then compare with the experimental values. reaction：CH4 +OH․→ H2O + CH3․ Hint: The plot should be an Arrhenius plot |
| 2023/12/05 |
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•Please use ChatGPT to explore a thematic series of questions within the scope of computational chemistry and follow up with further inquiries about any unfamiliar terms ( except homework )
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| •Calculate the first 13 excited states of the Hydrogen atom by using the CIS theoretical method with appropriate basis sets ( need to include diffuse functions or other elements ) then compare with the experimental values. |
| •Calculate the first 5 singlet excited states of Helium by using the CIS、CIS(D) theoretical method with appropriate basis sets then compare with the experimental values. |
| 2023/12/12 |
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•Please use ChatGPT to explore a thematic series of questions within the scope of computational chemistry and follow up with further inquiries about any unfamiliar terms ( except homework )
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| •Calculate the first 2 excited states of the Oxygen atom by using the CASSCF method with appropriate basis sets then compare with the experimental values. |
| •For 7-Azaindole there are normal form & tautomer form |
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| methods : B3LYP/6-31G** |
| •Find the transition state and calculate the barrier height for CH3F + F− → CH3F + F− with following model. |
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Model: |
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Method: |