[Revellart31]

Hi all,

I am doing my PG in mathematics at Surrey (UK), and my research is based on finding saddle-points on energy surfaces.
Initially, I only looked at physics-based energy surfaces, but I discovered that outside of physics, my objective was useful in theoretical chemistry, and that some chemists are looking for the same thing.
I think that I understand what a potential energy represents in chemistry.
However, I'd like to know:
1) How does one actually compute a potential energy surface for a given chemical reaction (is there a formula?), and
2) Are there ways to represent the surface as a functional (other than the usual interpolation methods)?

I don't know how popular the concept of potential energy surfaces in the world of chemistry, and I know that I won't be able to contribute much to this forum given my background, but to whoever provides answers or links for these questions all I can say is I will be very grateful, and might put your name in the acknowledgement part of my thesis if they really help me out.

Best,
Jeremy.

[FeLiXe]

the typical approach is just computing the energy for different structures (by approximating the electronic Schrödinger equation) and then interpolating

another way is changing an active coordinate and optimizing the energy of the remaining structure

usually have a functionaly form only with very simple systems; i.e. a 1-dimensional Morse potential for diatomic molecules