•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 )

chatgpt

•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)

• imple statistical analysis

• Conclusion: The methods B3LYP, M062X, and MP2 with the d-aug-cc-pVTZ basis set  have the lowest absolute errors,expect Ar.

•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 )

• Conclusion: After adding the diffusion function, the absolute error has decreased.

•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.

資料來源 :inorganic chemistry gary l. miessler paul j. fischer donald a. tarr Edition, 5