Fundamental vibrational frequencies of small polyatomic molecules from density-functional calculations and vibrational perturbation theory

By Jörg Neugebauer, Bernd A. Hess. 2003

226 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Spectroscopy

View Paper: https://www.semanticscholar.org/paper/11baa376a52f432629cf3232cfc93b60c16f6184

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. Frank Neese
2. Dimitrios A. Pantazis
3. M. Orio
4. Christoph Riplinger
5. Qianli Ma
6. Hans-Joachim Werner
7. P. Ring
8. D. Vretenar

In Spectroscopy

1. Dimitrios A. Pantazis
2. M. Orio
3. Frank Neese
4. D. Vretenar
5. P. Ring
6. Tamara Niksic

Citations in the corpus

• Density functional theory (2009, background): “It has been shown, however, that this excellent accuracy is a result of error cancelation between the neglect of anharmonicity and systematic errors in the prediction of the correct harmonic frequencies (Neugebauer and Hess 2003).”