Keywords
ComputationVibrationMolecular vibrationHot bandSimple (philosophy)Quantum chemicalQuantumComputational chemistryMoleculeComputational physicsAtomic physicsStatistical physicsChemistryMathematicsPhysicsAlgorithmQuantum mechanics
Affiliated Institutions
Related Publications
Molecular orbital predictions of the vibrational frequencies of some molecular ions
Recent spectroscopic advances have led to the first determinations of infrared vibration-rotation bands of polyatomic molecular ions. These initial detections were guided by ab ...
Tables of molecular vibrational frequencies
Fundamental vibrational frequencies of 109 molecular forms of 38 polyatomic chain molecules consisting of the CH3, CD3, CH2 CD2, CHD, O, and S groups are given as an extension o...
Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors
Scaling factors for obtaining fundamental vibrational frequencies, low-frequency vibrations, zero-point vibrational energies (ZPVE), and thermal contributions to enthalpy and en...
Scaling Factors for Obtaining Fundamental Vibrational Frequencies and Zero‐Point Energies from HF/6–31G* and MP2/6–31G* Harmonic Frequencies
Abstract New scaling factors have been determined for obtaining fundamental vibrational frequencies and zero‐point vibrational energies from harmonic frequencies calculated at t...
The performance of a family of density functional methods
The results of a systematic study of molecular properties by density functional theory (DFT) are presented and discussed. Equilibrium geometries, dipole moments, harmonic vibrat...
Publication Info
- Year
- 1993
- Type
- article
- Volume
- 281
- Issue
- 2-3
- Pages
- 141-156
- Citations
- 42
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
42
OpenAlex
Cite This
Eamonn F. Healy,
Andrew J. Holder
(1993).
An evaluation of AM1 calculated vibrational frequencies.
Journal of Molecular Structure THEOCHEM
, 281
(2-3)
, 141-156.
https://doi.org/10.1016/0166-1280(93)87071-k
Identifiers
- DOI
- 10.1016/0166-1280(93)87071-k