Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO+, HCO, HNO, HOO, HOO–, CH3 +, and CH3

No abstract is available for this paper.

• Publication year

  2009

• Venue

  Molecular Physics

• Publication date

  2009-04-20

• Fields of study

  Chemistry

• Identifiers
  DOI 10.1080/00268970902889626
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• Computational molecular spectroscopy

  2021cited by this paper
• Higher-order explicitly correlated coupled-cluster methods.

  2009cited by this paper
• Enthalpy of formation and anharmonic force field of diacetylene.

  2009cited by this paper
• Simplified models for anharmonic numbers and densities of vibrational states. Part III: Resonance states of HO2

  2008cited by this paper
• Anharmonic vibrational frequencies and vibrationally averaged structures and nuclear magnetic resonance parameters of FHF-.

  2008cited by this paper
• A procedure for computing accurate ab initio quartic force fields: Application to HO2+ and H2O.

  2008cited by this paper
• Submillimeter-wave spectroscopy of HCO+ in the excited vibrational states

  2008cited by this paper
• Equations of explicitly-correlated coupled-cluster methods.

  2008cited by this paper
• Accurate quantum mechanical calculations of differential and integral cross sections and rate constant for the O+OH reaction using an ab initio potential energy surface.

  2008cited by this paper
• Simplified models for anharmonic numbers and densities of vibrational states. II. All the bound states of HO2

  2008cited by this paper
• Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations.

  2008cited by this paper
• Predictive electronic and vibrational many-body methods for molecules and macromolecules

  2008cited by this paper
• Vibrational energy levels with arbitrary potentials using the Eckart-Watson Hamiltonians and the discrete variable representation.

  2007cited by this paper
• Fermi resonance in CO2: a combined electronic coupled-cluster and vibrational configuration-interaction prediction.

  2007cited by this paper
• Improved Rest Frequencies of HCO+ at 1 THz

  2007cited by this paper
• In search of definitive signatures of the elusive NCCO radical.

  2007cited by this paper
• Rotational Spectrum of the Formyl Cation, HCO+, to 1.2 THz

  2007cited by this paper
• Variational Approaches to Vibration‐Rotation Spectroscopy for Polyatomic Molecules

  2007cited by this paper
• Analysis of the HO2 vibrational spectrum on an accurate ab initio potential energy surface.

  2007cited by this paper
• Global analytical potential energy surfaces for HO2(X2A") based on high-level ab initio calculations.

  2007cited by this paper
• Efficient configuration selection scheme for vibrational second-order perturbation theory.

  2007cited by this paper
• Molecular mechanics methods for predicting protein-ligand binding.

  2006cited by this paper
• Franck-Condon factors based on anharmonic vibrational wave functions of polyatomic molecules.

  2006cited by this paper
• The case of the weak N-X bond: Ab initio, semi-experimental, and experimental equilibrium structures of XNO (X = H, F, Cl, OH) and FNO2.

  2006cited by this paper
• The ab initio limit quartic force field of BH3

  2005cited by this paper
• A new ab initio potential-energy surface of HO2(X2A") and quantum studies of HO2 vibrational spectrum and rate constants for the H + O2 <--> O + OH reactions.

  2005cited by this paper
• The highly anharmonic BH5 potential energy surface characterized in the ab initio limit.

  2005cited by this paper
• Nitroxyl (HNO): chemistry, biochemistry, and pharmacology.

  2005cited by this paper
• Coupled-cluster study of the equilibrium geometry and harmonic vibrational frequencies of the methyl radical

  2005cited by this paper
• The Chemistry and Biology of Nitroxyl (HNO): A Chemically Unique Species with Novel and Important Biological Activity

  2005cited by this paper
• Coriolis couplings in variational computations of vibrational spectra beyond the harmonic approximation: implementation and validation

  2004cited by this paper
• Ab initio vibrational state calculations with a quartic force field: applications to H2CO, C2H4, CH3OH, CH3CCH, and C6H6.

  2004cited by this paper
• Vibrational spectrum and thermochemistry of the formyl (HCO) radical: A variational study by the coupled cluster CCSD(T) method with complete basis set extrapolation

  2004cited by this paper
• Third-order Douglas-Kroll relativistic coupled-cluster theory through connected single, double, triple, and quadruple substitutions: applications to diatomic and triatomic hydrides.

  2004cited by this paper
• Combined coupled-cluster and many-body perturbation theories.

  2004cited by this paper
• Vibrational coupled cluster theory.

  2004cited by this paper
• High-Accuracy ab Initio Rotation-Vibration Transitions for Water

  2003cited by this paper
• MULTIMODE: A code to calculate rovibrational energies of polyatomic molecules

  2003cited by this paper
• Coupled Cluster CCSD(T) Calculations of Equilibrium Geometries, Anharmonic Force Fields, and Thermodynamic Properties of the Formyl (HCO) and Isoformyl (COH) Radical Species

  2003cited by this paper
• Franck-Condon simulation of photoelectron spectroscopy of HOO− and DOO−: including Duschinsky effects

  2003cited by this paper
• Explicitly correlated wave functions in chemistry and physics : theory and applications

  2003cited by this paper
• On the representation of potential energy surfaces of polyatomic molecules in normal coordinates: II. Parameterisation of the force field

  2003cited by this paper
• A new analytic form of ab initio potential energy function: An application to H2O

  2002cited by this paper
• Simplification of the molecular vibration-rotation hamiltonian

  2002cited by this paper
• Vibrational energy levels of methyl cation

  2002cited by this paper
• High-resolution Fourier transform infrared spectra of the CH3 ν3and CH2D ν4 bands

  2001cited by this paper
• Phase space optimization of quantum representations: Three-body systems and the bound states of HCO

  2001cited by this paper
• Refined potential-energy surfaces for the 2A" and à 2A' electronic states of the HO2 molecule

  2001cited by this paper
• "Heavy Electron" Photoelectron Spectroscopy: Rotationally Resolved Ion Pair Imaging of CH3+

  2001cited by this paper
• The equilibrium N H bond length

  2000cited by this paper
• Direct Vibrational Self-Consistent Field Method: Applications to H2O and H2CO

  2000cited by this paper
• Direct ab initio variational calculation of vibrational energies of the H2O⋯Cl− complex and resolution of experimental differences

  2000cited by this paper
• Ab initio characterization of the HCOx (x = -1, 0, +1) species: structures, vibrational frequencies, CH bond dissociation energies, and HCO ionization potential and electron affinity

  2000cited by this paper
• Experimental Characterization of the Higher Vibrationally Excited States of HCO+: Determination of ω2, x22, g22, and B(030)

  2000cited by this paper
• A Road Map for the Calculation of Molecular Binding Energies

  2000cited by this paper
• Ab initio calculation of anharmonic vibrational states of polyatomic systems: Electronic structure combined with vibrational self-consistent field

  1999cited by this paper
• Basis-set convergence in correlated calculations on Ne, N2, and H2O

  1998cited by this paper
• Vibronic structure in triatomic molecules: The hydrocarbon flame bands of the formyl radical (HCO). A theoretical study

  1998cited by this paper
• Theoretical study of the rovibrational energy spectrum and the numbers and densities of bound vibrational states for the system HCO + /HOC +

  1998cited by this paper
• Vibrational self-consistent field method for many-mode systems: A new approach and application to the vibrations of CO adsorbed on Cu(100)

  1997cited by this paper
• Implications of Satellite OH Observations for Middle Atmospheric H2O and Ozone

  1997cited by this paper
• Calculation of resonances of HCO by the artificial boundary inhomogeneity method

  1997cited by this paper
• Matrix isolation spectroscopy of laser ablated carbon species in Ne, D2, and H2 matrices

  1997cited by this paper
• The dissociation of HNO. I. Potential energy surfaces for the X̃ 1A′, Ã 1A″, and ã 3A″ states

  1997cited by this paper
• Accurate Vibrational Frequencies and the Barrier Height for Hydrogen Transfer in HOO

  1997cited by this paper
• Jet-cooled molecular radicals in slit supersonic discharges: Sub-Doppler infrared studies of methyl radical

  1997cited by this paper
• Basis-set convergence of correlated calculations on water

  1997cited by this paper
• Accurate Calculations of the Electron Affinity and Ionization Potential of the Methyl Radical

  1997cited by this paper
• Vibrational wave functions and spectroscopy of (H2O)n, n=2,3,4,5: Vibrational self‐consistent field with correlation corrections

  1996cited by this paper
• MOLLER-PLESSET PERTURBATION THEORY APPLIED TO VIBRATIONAL PROBLEMS

  1996cited by this paper
• Accurate ab initio prediction of the equilibrium geometry of HCO+ and of rovibration energy levels of DCO+

  1996cited by this paper
• The effect of rotation on resonances: Application to HCO

  1996cited by this paper
• Determination of the absolute Raman cross section of methyl

  1996cited by this paper
• The atomization energy and proton affinity of NH3. An ab initio calibration study

  1996cited by this paper
• The hydroperoxyl anion HO - 2 : Ab initio potential energy surface and vibrational splittings for proton transfer

  1996cited by this paper
• The unimolecular dissociation of HCO. II. Comparison of calculated resonance energies and widths with high‐resolution spectroscopic data

  1996cited by this paper
• Calculated vibrational structure of the first band of the photoelectron spectrum of HO2− and the electron affinity of HO2

  1996cited by this paper
• THE UNIMOLECULAR DISSOCIATION OF HCO. I: OSCILLATIONS OF PURE CO STRETCHING RESONANCE WIDTHS

  1995cited by this paper
• Abinitio characterization of the low‐lying vibrations of HCO (DCO) in the B̃ 2A′ state

  1995cited by this paper
• Ab initio calculation of stationary points for the ground and the first excited state of HCO

  1995cited by this paper
• Theoretical study of Fermi resonance in the vibrational spectrum of HO2

  1995cited by this paper
• Direct measurement of the transition dipole moment of the v3 asymmetric C–H stretching vibration of the CH3 radical

  1995cited by this paper
• Complex L2 calculations of bound states and resonances of HCO and DCO

  1995cited by this paper
• Quantum mechanical electronic structure calculations with chemical accuracy

  1995cited by this paper
• Infrared spectroscopic studies on photolysis of methyl iodide and its clusters in solid parahydrogen

  1995cited by this paper
• Bound states and resonances of the hydroperoxyl radical HO2: An accurate quantum mechanical calculation using filter diagonalization

  1995cited by this paper
• Achieving Chemical Accuracy with Coupled-Cluster Theory

  1995cited by this paper
• Three‐dimensional study of predissociation resonances by the complex scaled discrete variable representation method: HCO/DCO

  1995cited by this paper
• Global potential energy surfaces for the lowest 1A’, 3A‘, and 1A‘ states of HNO

  1995cited by this paper
• Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H2→H2+H reaction

  1994cited by this paper
• Transition dipole moment of the .nu.3 band of CH3

  1994cited by this paper
• High level ab initio study on the ground state potential energy hypersurface of the HCO+–COH+ system

  1994cited by this paper
• Double modulation‐high resolution infrared spectroscopic technique: The ν3 band of the CH3 radical and excited states of CH4 in a hollow cathode discharge

  1994cited by this paper
• CHARACTERIZATION OF THE POTENTIAL ENERGY SURFACE OF THE HO2 MOLECULAR SYSTEM BY A DENSITY FUNCTIONAL APPROACH

  1994cited by this paper
• Ab Initio Investigation of the Structure of the X2A′, A2A″(12Π) Spectral System of HCO: Theoretical Treatment of the Vibronic and Spin-Orbit-Coupling

  1994cited by this paper
• 266 NM CH3I PHOTODISSOCIATION : CH3 SPECTRA AND POPULATION DISTRIBUTIONS BY COHERENT RAMAN SPECTROSCOPY

  1994cited by this paper
• An Accurate Quartic Force Field and Vibrational Frequencies for HNO and DNO

  1994cited by this paper
• Infrared spectrum of CH3+ involving high rovibrationai levels

  1994cited by this paper
• A coupled‐cluster study of XNO (X=H,F,Cl): An investigation of weak X–N single bonds

  1993cited by this paper
• Accurate ab initio quartic force fields for the ions HCO + and HOC +

  1993cited by this paper

• Structural and electromagnetic absorption properties of interacting carbon nanotubes based systems from first principles simulations

  2026cites this paper
• Efficient vibrationally correlated calculations using n-mode expansion-based kinetic energy operators.

  2024cites this paper
• Ab Initio Potential Energy Surfaces and Vibrational Spectra of Thioformaldehyde

  2023cites this paper
• Formation of the methyl cation by photochemistry in a protoplanetary disk

  2023cites this paper
• Finite-temperature many-body perturbation theory for anharmonic vibrations: Recursions, algebraic reduction, second-quantized reduction, diagrammatic rules, linked-diagram theorem, finite-temperature self-consistent field, and general-order algorithm.

  2023cites this paper
• Valence Photoionization and Autoionization of the Formyl Radical.

  2021cites this paper
• Accurate Rate Constants for the Forward and Reverse H + CO ↔ HCO Reactions at the High-Pressure Limit

  2020cites this paper
• Understanding the anharmonic vibrational structure of the carbon dioxide dimer.

  2019cites this paper
• Nonresonant Raman spectra of the methyl radical 12CH3 simulated in variational calculations

  2019cites this paper
• Anharmonic Rovibrational Partition Functions at High Temperatures: Tests of Reduced-Dimensional Models for Systems with up to Three Fluxional Modes.

  2019cites this paper
• Weight Averaged Anharmonic Vibrational Calculations: Applications to Polypeptide, Lipid Bilayers, and Polymer Materials

  2019cites this paper
• Ab initio structure and vibration-rotation dynamics of the formyl and isoformyl cations, HCO+/HOC.

  2019cites this paper
• Vibrational analysis of methyl cation-Rare gas atom complexes: CH3 +-Rg (Rg = He, Ne, Ar, Kr).

  2019cites this paper
• A quartic force field coordinate substitution scheme using hyperbolic sine coordinates: ALONSO DE ARMIÑO and BUSTAMANTE

  2017cites this paper
• Introduction: A Bit of History and General Facts About Nitroxyl: From Interstellar Molecule to Biological Gasotransmitter

  2017cites this paper
• Ab initio molecular dynamics simulation study of successive hydrogenation reactions of carbon monoxide producing methanol.

  2016cites this paper
• Anharmonic Vibrational Analyses of Pentapeptide Conformations Explored with Enhanced Sampling Simulations.

  2016cites this paper
• Formation mechanism of glycolaldehyde and ethylene glycol in astrophysical ices from HCO • and • CH 2 OH recombination: an experimental study

  2015cites this paper
• Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical.

  2015cites this paper
• Towards black-box calculations of tunneling splittings obtained from vibrational structure methods based on normal coordinates.

  2014cites this paper
• On the Use of Quartic Force Fields in Variational Calculations

  2013cites this paper
• The H + CO ⇌ HCO reaction studied by ab initio benchmark calculations.

  2013cites this paper
• The 1 3A' HCN and 1 3A' HCO+ vibrational frequencies and spectroscopic constants from quartic force fields.

  2013cites this paper
• CH2D(+), the search for the holy grail.

  2013cites this paper
• The NO and non-energetic OH radical reactivity: characterization and reaction scheme

  2012cites this paper
• Structural and spectroscopic study of the van der Waals complex of CO with HCO+ and the isoelectronic complex of CS with HCS+.

  2012cites this paper
• DISSOCIATIVE RECOMBINATION OF VIBRATIONALLY COLD CH+3 AND INTERSTELLAR IMPLICATIONS

  2012cites this paper
• The lowest-lying electronic singlet and triplet potential energy surfaces for the HNO-NOH system: energetics, unimolecular rate constants, tunneling and kinetic isotope effects for the isomerization and dissociation reactions.

  2012cites this paper
• Convergence of vibrational angular momentum terms within the Watson Hamiltonian.

  2011cites this paper
• Theoretical study of electric field gradients at nitrogen nuclei in HNO, CH3NO and C2H3NO

  2010cites this paper
• First-principles theories for anharmonic lattice vibrations.

  2010cites this paper
• Bridging quantum chemistry and solid-state physics

  2010cites this paper
• Anharmonic vibrational analysis of water with traditional and explicitly correlated coupled cluster methods.

  2010cites this paper
• Computational interstellar chemistry

  2010cites this paper
• Toward large scale vibrational configuration interaction calculations.

  2009cites this paper