Perspective: Computing (ro-)Vibrational Spectra of Molecules With More Than Four Atoms

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Date
2017-03-31
Authors
Carrington, Tucker Jr
Keyword
Eigenvalues , Computer Simulation , Wave Functions , Variational Methods , Molecular Spectra
Abstract
In this perspective, I review methods for computing (ro-)vibrational energy levels and wavefunctions of molecules with more than four atoms. I identify three problems one confronts (1) reducing the size of the basis; (2) computing hundreds of eigenvalues and eigenvectors of a large matrix; (3) calculating matrix elements of the potential, and present ideas that mitigate them. Most modern methods use a combination of these ideas. I divide popular methods into groups based on the strategies used to deal with the three problems
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