A general algebraic model for vibrational molecular spectroscopy
A. Frank, R. Lemus, F. Perez-Bernal, R. Bijker, J. M. Arias
Abstract
We present a symmetry-adapted version of the vibron model and discuss an application to D3h triatomic molecules: H3+, Be3 and Na3+.
Create a lesson
Related papers
Accurate representation of the continuum orbital in a Gaussian basis set: application to Auger decay rates
Dibyendu Mahato, Saikat Roy, Wojciech Skomorowski
Bicarbonate/carbonic acid equilibria in aqueous solutions: Conformational Dynamics, Ion-Pair Speciation, and Free Energy Landscapes from Ab Initio Molecular Dynamics and Metadynamics
Prabhat Prakash, Karnamohit Ranka, Frances A. Houle et al.
Isothermal-Isobaric Molecular Dynamics with a Foundation Interatomic Potential in LAMMPS across NVIDIA and Intel GPUs
Xiaoli Yan, Eliu Huerta
Shadow Molecular Dynamics for General Nonlinear Flexible-Charge Models
Jos Thomas, Anthony P. Baldo, Rae A. Corrigan Grove et al.
FACTO: fast atom-centered tensor operator for accurate and efficient foundational machine-learned interatomic potentials
Siyuan Liu, Chang Han, Sheng Gong et al.
Relativistic Kohn--Sham Theory of Paramagnetic Magnetic-Resonance Properties
Christof Holzer, Yannick J. Franzke