林昶廷-第11週作業1212

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

  • 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.
CASSCF basis set Energy( eV )  ABS
3P to 1D 6-31+G** 2.03 0.06
d-aug-cc-pVDZ 2.02 0.27
d-aug-cc-pVQZ 2.02 0.25
Experimental    1.97  
1D to1S 6-31+G** 1.75 0.47
d-aug-cc-pVDZ 1.77 0.45
d-aug-cc-pVQZ 1.95 0.27
Experimental    2.22
  • For 7-Azaindole there have normal form & tautomer form two different structures,Which one is more stable at ground state

Unit:hartree

7-Azaindole E(Hartree)
normal form -379.87234
tautomer form -379.85166
TS -379.68897

normal form 的能量較低，較穩定

  • Will there has Transition State ( TS ) between the two structures? If so, what would be the barrier height between them?
0 0 0
normal mode    Transiton state tautomer

0

Table.2 barrier height   Unit:hartree

7-Azaindole E
normal form -379.87234
TS -379.68897
tautomer form -379.85166
barrier height 0.183376
barrier height 4.98979(eV)
  • 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.

0

Refence:     NIST Atomic Spectra Database