Sergei N. Yurchenko
University College London
355 Papers
2.2K Citations
Sergei N. Yurchenko is an academic researcher from University College London. The author has contributed to research in topics: Ab initio & Potential energy surface. The author has an hindex of 54, co-authored 286 publications. Previous affiliations of Sergei N. Yurchenko include University of Tartu & Dresden University of Technology.
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Papers
Transformation Properties under the Operations of the Molecular Symmetry Groups G36 and G36(EM) of Ethane H3CCH3
TL;DR: A detailed description of the symmetry properties of the eight-atomic molecule ethane is reported, with the aim of facilitating the variational calculations of rotation-vibration spectra of ethane and related molecules.
Symmetry-Adapted Ro-vibrational Basis Functions for Variational Nuclear Motion Calculations: TROVE Approach.
TL;DR: A general, numerically motivated approach to the construction of symmetry-adapted basis functions for solving ro-vibrational Schrödinger equations based on the property of the Hamiltonian operator to commute with the complete set of symmetry operators and, hence, to reflect the symmetry of the system.
Towards efficient refinement of molecular potential energy surfaces: Ammonia as a case study
TL;DR: In this paper, a spectral energy surface (PES) of polyatomic molecules is constructed by a least-squares fitting of theoretical energies to the available experimental data by varying potential parameters in a given analytical representation.
Automatic differentiation method for numerical construction of the rotational-vibrational Hamiltonian as a power series in the curvilinear internal coordinates using the Eckart frame
TL;DR: The results show that very high accuracy and quick convergence can be achieved even with moderate expansions if curvilinear coordinates are employed, which is important for applications involving large polyatomic molecules.
A hybrid variational-perturbation calculation of the ro-vibrational spectrum of nitric acid.
TL;DR: These calculation reproduce both the form of the absorption bands and fine details of the observed spectra, including the rotational structure of the vibrational bands and the numerous hot absorption band, including many of these hot bands that are found to be missing from the compilation in HITRAN.