課程作業

課程作業

09/12

Basis exercises

09/19

Build molecules

09/26
 The Ionization Energy of atoms ( atomic number 1~18 )

10/03
The Electron Affinity of atoms ( atomic number 1~18 )

10/17
Make corrections to the assignments for the previous weeks

10/24
1
Calculate the Electron Affinity of HeNeAr
2
Optimize the H₃⁺ molecule

10/31
Calculate the structures and atomization energies (AE) of XHn (X = H~Ne)

11/22
Calculate the structure
frequencies and single point energy of XHn (X = H~Ne)

11/28
1
Transition state structure

2k(rate constant) at different temperatures

12/05
Excited states of the Hydrogen atom and He

12/12

1First 2 excited states of the Oxygen atom

27-Azaindole

12/19

Solvation Effects

 

 

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 

•Construct the following molecules with Cartesian coordinates and Internal coordinates
( Hint : you can construct different point groups for different molecules )

Cartesian coordinates
Carbon dioxide、Acetylene、Methane、Chromium hexacarbonyl、Phosphorus pentachloride

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 )

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

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 )

 

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
reaction:CD4 +OH․→ H2O(1 H will replace by D) + CD3
methods : MP2/aug-cc-pVTZ、MP2/6-31+G**

Hint: The plot should be an Arrhenius plot

 
2023/12/05

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 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

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 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 
  • Which one is more stable at ground state 
  • Is there a Transition State ( TS ) between the two structures? If so, what would be the barrier height between them?
  • Optimize the first excited state of two structures, and plot a simple energy level diagram based on the energy difference.
  • Calculate the verticle excitation energy between the ground state & first excited state.
methods : B3LYP/6-31G**
 

2023/12/19

Find the transition state and calculate the barrier height for CH3F + F → CH3F + F with following model.

Model:
Gas/Microsolvation/Continuum Model ( PCM,sovlent=Water )

Method:
MP2/aug-cc-pVDZ