-1
$\begingroup$

Is there any analog of chemical accuracy in vibronic energy calculation? I understand that the unit is /cm however, probably, I shouldn't expect a given number in that unit as the analog.

I am guessing the gold standard for vibronic energy accuracy will vary depending on the size, shape, and symmetry. Whatever vibronic energy accuracy helps the goal of achieving chemical accuracy would be the target accuracy.

Is it the right way of thinking?

Improve this question
$\endgroup$
2
  • 3
    $\begingroup$ It may not be very clear what exactly you ask about. Standard of energy transition? Wavenumber standard? Measurement accuracy? $\endgroup$
    – Poutnik
    Commented Aug 29, 2022 at 19:16
  • 1
    $\begingroup$ Given that chemical accuracy is often associated with roughly 5 kJ/mol (of about 1 kcal/mol for the believers of the ancient scriptures), I'd say 400/cm is a good guesstimate. wild.life.nctu.edu.tw/class/common/energy-unit-conv-table.html $\endgroup$
    – Martin - マーチン ♦
    Commented Aug 29, 2022 at 21:38

1 Answer 1

Reset to default
2
$\begingroup$

Well 1 kcal/mol (4.184kJ/mol) is the gold standard for electronic structure calculations. But here we are talking about vibronic which refers to vibrationally resolved electronic structure. In simple language in addition to electronic transitions we are looking at vibrational transitions too. So I would expect the accuracy constraints should be more stringent (Since we are looking at different portions of electronic transitions).

Improve this answer
$\endgroup$