On the energies of low-lying excited electronic states of molecules

Two methods for calculating the energies of low-lying excited electronic states of molecules of the same symmetry as the ground state are compared. We term these the constrained variational method and the optimized trace method. Approximate solutions of the Schrodinger equation can be obtained by in...

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Bibliographic Details
Published in:Proceedings of the Royal Society. A, Mathematical, physical, and engineering sciences Mathematical, physical, and engineering sciences, 2001-07, Vol.457 (2011), p.1657-1674
Main Authors: Gindopoulos, N., Glushkov, V. N., Wilson, S.
Format: Article
Language:English
Subjects:
Approximation
Distributed Basis Sets
Energy
Excited Electronic
Ground state
Hydrogen
Lead
Mathematical functions
Molecular ions
Molecules
Research Article
States Of Molecules
Variational Methods
Wave functions
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Summary:Two methods for calculating the energies of low-lying excited electronic states of molecules of the same symmetry as the ground state are compared. We term these the constrained variational method and the optimized trace method. Approximate solutions of the Schrodinger equation can be obtained by introducing finite basis set expansions. For each method two possibilities arise: (i) a common basis set can be used for the ground and the excited state; (ii) different basis sets can be employed for different states. Prototype calculations are reported for the hydrogen molecular ion using distributed basis sets of s-type Gaussian functions.
ISSN:1364-5021
1471-2946
DOI:10.1098/rspa.2001.0778