An extended hindered-rotor model with incorporation of Coriolis and vibrational-rotational coupling for calculating partition functions and derived quantities.
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Summary
An extended hindered-rotor model (EHR) is developed in which the vibrational modes, treated harmonically, are correctly separated from the large-amplitude motion and in which relaxation effects are taken into account as one moves along the large.
- Type
- article
- Published
- 2006-01-26
- Cited by
- 79
- References
- 37
- OpenAlex
- https://openalex.org/W1988423355
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:29793698
Keywords
Hamiltonian (control theory), Amplitude, Rigid rotor, Kinetic energy, Chemistry
References
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- Extensions and tests of “multimode”: a code to obtain accurate vibration/rotation energies of many-mode molecules
- Effects of large-amplitude torsions on partition functions: beyond the conventional separability assumption
- Ab Initio Study of Radical Addition Reactions: Addition of a Primary Ethylbenzene Radical to Ethene (I)
- Vibrational wave functions and spectroscopy of (H2O)n, n=2,3,4,5: Vibrational self‐consistent field with correlation corrections
- Energy Levels and Thermodynamic Functions for Molecules with Internal Rotation I. Rigid Frame with Attached Tops
- Reliable Theoretical Procedures for the Calculation of Electronic-Structure Information in Hydrogen Abstraction Reactions
- Ab Initio Calculation of Entropy and Heat Capacity of Gas-Phase n-Alkanes Using Internal Rotations
- Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions.
- Ab initio study of radical reactions: Role of coupled internal rotations on the reaction kinetics (III)
- Density Functional Theory of Electronic Structure
- The adiabatic rotation approximation for rovibrational energies of many-mode systems: Description and tests of the method
- Vibrational self-consistent field method for many-mode systems: A new approach and application to the vibrations of CO adsorbed on Cu(100)
- The Rotational Entropy of Nonrigid Polyatomic Molecules
- Separation of the energy of overall rotation in any N-body system.
- Determination of Arrhenius Parameters for Propagation in Free-Radical Polymerizations: An Assessment of ab Initio Procedures
- Energy Levels and Thermodynamic Functions for Molecules with Internal Rotation: II. Unsymmetrical Tops Attached to a Rigid Frame
- MOLLER-PLESSET PERTURBATION THEORY APPLIED TO VIBRATIONAL PROBLEMS
- Identification and treatment of internal rotation in normal mode vibrational analysis
Cited by
- A DFT-based investigation of hydrogen abstraction reactions from methylated polycyclic aromatic hydrocarbons.
- An Efficient and Accurate Formalism for the Treatment of Large Amplitude Intramolecular Motion
- Calculated Entropies for n-Heptane, 2-Methylhexane, 2,3-Dimethylpentane, and Radicals from the Loss of H Atoms
- Efficient computation of compliance matrices in redundant internal coordinates from Cartesian Hessians for nonstationary points
- On the thermal unimolecular decomposition of the cyclohexoxy radical--an experimental and theoretical study.
- Quantum instanton calculation of rate constants for the C2H6 + H → C2H5 + H2 reaction: anharmonicity and kinetic isotope effects.
- Rapid determination of entropy for flexible molecules in condensed phase from the two-phase thermodynamic model
- Hindered rotor models with variable kinetic functions for accurate thermodynamic and kinetic predictions.
- A semiclassical adiabatic calculation of state densities for molecules exhibiting torsion: application to hydrogen peroxide and its isotopomers
- Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules.
- Is Quantum Tunneling Relevant in Free‐Radical Polymerization?
- Statistical thermodynamics of bond torsional modes: tests of separable, almost-separable, and improved Pitzer-Gwinn approximations.
- Using elementary reactions to model growth processes of polyaromatic hydrocarbons under pyrolysis conditions of light feedstocks
- Accurate treatment of two-dimensional non-separable hindered internal rotors.
- Theoretical study of the thermal decomposition of dimethyl disulfide.
- The 1-D hindered rotor approximation
- Cartesian formulation of the mobile block Hessian approach to vibrational analysis in partially optimized systems.
- Multi-structural variational transition state theory. Kinetics of the 1,4-hydrogen shift isomerization of the pentyl radical with torsional anharmonicity
- Theoretical chemical kinetics in tropospheric chemistry: methodologies and applications.
- Statistical thermodynamics of the isomerization reaction between n-heptane and isoheptane.
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