Algebraic approach to vibrational spectra of tetrahedral molecules: a case study of silicon tetrafluoride
Xi-Wen Hou, Shi-Hai Dong, Mi Xie, Zhong-Qi Ma
Abstract
Both the stretch and bend vibrational spectrum and the intensity of infrared transitions in a tetrahedral molecule are studied in a U(2) algebraic model, where the spurious states in the model Hamiltonian and the wavefunctions are exactly removed. As an example, we apply the model to silicon tetrafluoride SiF4.
Create a lesson
Related papers
Molecular Geometry Understanding Has Unintendedly Emerged in Frontier Large Language Models
Gregorii A. Semakin, Timofey V. Losev, Ilya V. Prolomov et al.
Truncated automatic sparse differentiation for machine learning interatomic potentials
Marcel F. Langer, Adrian Hill, Michele Ceriotti
Collective Ion Dynamics from Finite-Volume Fluctuations in Model Explicit-Solvent Electrolytes
Jeongmin Kim
FOSY: Segmental Backbone Assignment in Intrinsically Disordered Proteins
Dmitry M. Lesovoy, Tatiana Agback, Panagiota S. Georgoulia et al.
Efficient tensorized evaluation of permutation invariant polynomials for representing potential energy surfaces
Junhong Li, Kaisheng Song, Hua Guo et al.
DFT GGA based datasets for H2O potential energy surfaces, permanent moment and polarizability tensors
Anoop Ajaya Kumar Nair, Elvar Örn Jónsson