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Vibrational structure theory: new vibrational wave function methods for calculation of anharmonic vibrational energies and vibrational contributions to molecular properties
Abstract
A number of recently developed theoretical methods for the calculation of vibrational energies and wave functions are reviewed. Methods for constructing the appropriate quantum mechanical Hamilton operator are briefly described before reviewing a particular branch of theoretical methods for solving the nuclear Schrödinger equation. The main focus is on wave function methods using the vibrational self-consistent field (VSCF) as starting point, and includes vibrational configuration interaction (VCI), vibrational Møller-Plesset (VMP) theory, and vibrational coupled cluster (VCC) theory. The convergence of the different methods towards the full vibrational configuration interaction (FVCI) result is discussed. Finally, newly developed vibrational response methods for calculation of vibrational contributions to properties, energies, and transition probabilities are discussed.
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Cited by
Quantum Algorithms for Quantum Chemistry and Quantum Materials Science
Bauer, B., Bravyi, S., Motta, M., & Chan, G. K.-L. (2020) · Chemical Reviews · doi:10.1021/acs.chemrev.9b00829 · Cited by 848
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry
Erba, A., Desmarais, J. K., Casassa, S., Civalleri, B., Donà, L., Bush, I. J., Searle, B., Maschio, L., Edith-Daga, L., Cossard, A., et al. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.2c00958 · Cited by 367
Metadata
- Authors
- Christiansen, O.
- Venue
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2007
- Volume
- 9
- Issue
- 23
- Pages
- 2942
- ISSN
- 1463-9076 (ISSN-L)
- 1463-9084
- OpenAlex
- W2069553254
- Cited by
- 260
- References
- 0
- FWCI
- 12.02
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Vibrational structure theory: new vibrational wave function methods for calculation of anharmonic vibrational energies and vibrational contributions to molecular properties. https://app.cochat.ai/papers/10.1039/b618764a
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- Christiansen, O. (2007). Vibrational structure theory: new vibrational wave function methods for calculation of anharmonic vibrational energies and vibrational contributions to molecular properties. Physical Chemistry Chemical Physics. https://doi.org/10.1039/b618764a
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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