Physical Chemistry Seminar: "High accuracy variational calculations of P^e and D^e states of few-electron atoms"

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Presenter: Mr. Toreniyaz Shomenov, 3rd year PhD student, Department of Physics, Nazarbayev University, Astana, Kazakhstan

Abstract: "Explicitly Correlated Gaussian (ECG) basis functions allow performing highly accurate quantum-mechanical calculations of the electronic structure of small atoms. In this talk, I will discuss new theoretical developments and applications of a specific kind of ECGs that has the form of a product of spherical all-particle explicitly correlated Gaussians with bipolar harmonics. Such basis is suitable for description of quantum systems where the dominant particle configurations correspond to either two particles in p-states or a single particle in a d-state, while all other particles are in s-state."