bjon-07
Dec8-03, 02:00 AM
I have a question concering how to use spartan to caclulate bond energies.
please tell me if i am right
Lets say for example i want to calculate the enegery of ozone 03
Ozone has on double bond and one single bond (these can be swtich around, thus it has resonace structures)
Ok to calulate the e of 0 signle bond o. to do this i need to calculate the e of ozone ( its spin is a triple let currect?)
now i create another molculare using spartan 0 double bond o. then i calculate the energy of an single atom of o alone.
to get the o single bond o energy of Ozone i should do the follow
(energy of Ozone) - (energy of o double bond o) - (energy of o) =energy of o single bond o in ozone.
Is this reasoning currect? Is the spin state of ozone a triplet (i cant remember)
thank you for your time [:)]
please tell me if i am right
Lets say for example i want to calculate the enegery of ozone 03
Ozone has on double bond and one single bond (these can be swtich around, thus it has resonace structures)
Ok to calulate the e of 0 signle bond o. to do this i need to calculate the e of ozone ( its spin is a triple let currect?)
now i create another molculare using spartan 0 double bond o. then i calculate the energy of an single atom of o alone.
to get the o single bond o energy of Ozone i should do the follow
(energy of Ozone) - (energy of o double bond o) - (energy of o) =energy of o single bond o in ozone.
Is this reasoning currect? Is the spin state of ozone a triplet (i cant remember)
thank you for your time [:)]