Quantemol-N v4.0 is available

We are happy to announce the release of Quantemol-N version 4.0.

It will be distributed among current customers using our support service.
New features of Quantemol-N 4.0 include:

  • Momentum transfer cross-section calculations;
  • Updated R-matrix codes including parallel scatci (which significantly reduce calculation times on multicore machines).

Also please bear in mind the recent development of a dissociative attachment cross-sections estimator (a new method in Quantemol-N, which does not appear in the R-matrix codes).

Recently calculations have been run on Cl2 using Quantemol-N’s dissociative electron attachment estimator, and the resulting cross-sections are in excellent agreement with numerous published values, across a variety of scattering energies. These results were presented by Prof. Tennyson at ICPEAC 2011, Belfast, 28 July 2011: “PR: Electron and positron molecule collisions using the R-matrix with pseudostates method,” Jonathan Tennyson.

We have successfully run Quantemol-N to calculate electron collisions with atomic oxygen, reproducing several known excited states in good agreement with experimental data, and from these super-elastic cross-sections have been produced to match the experimental literature. This is significant as oxygen has a non-standard triplet-P (3P) ground state whose correct electronic configuration can be difficult to obtain.