How can one obtain the results of perturbation theory energy analysis from Gaussian 09 and how can one make this energy analysis. Finally, how can this energy correlated with the stability of the product of a chemical reaction?
Thank you.
In quantum mechanics, perturbation theory is a set of approximation schemes directly related to mathematical perturbation for describing a complicated quantum system in terms of a simpler one. The idea is to start with a simple system for which a mathematical solution is known, and add an additional "perturbing" Hamiltonian representing a weak disturbance to the system. If the disturbance is not too large, the various physical quantities associated with the perturbed system (e.g. its energy levels and Eigen states) can be expressed as "corrections" to those of the simple system. These corrections, being small compared to the size of the quantities themselves, can be calculated using approximate methods such as asymptotic series. The complicated system can therefore be studied based on knowledge of the simpler one.
Perturbation theory is applicable if the problem at hand cannot be solved exactly, but can be formulated by adding a "small" term to the mathematical description of the exactly solvable problem.
https://www.google.co.in/url?sa=t&rct=j&q=&esrc=s&source=web&cd=8&cad=rja&uact=8&ved=0ahUKEwjKzJDZ_qrSAhWMPI8KHR2TBQoQFghGMAc&url=https%3A%2F%2Fwww.eng.fsu.edu%2F~dommelen%2Fquantum%2Fstyle_a%2Fnt_pte.html&usg=AFQjCNGyI8cNdBpZusT6GsTz7er_SjLp0Q
http://chemistry.stackexchange.com/questions/10569/natural-bond-orbital-analysis-significance-of-stabilization-energy-determined-b
https://www.google.co.in/url?sa=t&rct=j&q=&esrc=s&source=web&cd=4&cad=rja&uact=8&ved=0ahUKEwjKzJDZ_qrSAhWMPI8KHR2TBQoQFggyMAM&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Facs.jpca.6b09193%3Fsrc%3Drecsys&usg=AFQjCNHsJaTL5QGGeHtZM8_Mj9nnfIE7cQ
- Badges
- Science topic
- Similar topics
- Mathematics
- Algebra
- Matrix