<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi mathvariant="normal">H</mml:mi><mml:mo>+</mml:mo><mml:msub><mml:mi mathvariant="normal">H</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>Thermal Reaction: A Convergence of Theory and Experiment

Mielke, Steven L.; Peterson, Kirk A.; Schwenke, David W.; Garrett, Bruce C.; Truhlar, Donald G.; Michael, Joe V.; Su, M.‐C.; Sutherland, James W.

doi:10.1103/physrevlett.91.063201

Cited by 129 publications

(86 citation statements)

References 50 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Recent studies have demonstrated that computational techniques employing advanced treatments for both electronic and nuclear motion problems have the ability to rival the accuracy of experimental data [13][14][15]. These studies all employed convergent hierarchies of basis sets and correlation methods to solve the electronic structure problem.…”

Section: Potential Energy Surface Calculationsmentioning

confidence: 99%

A full nine-dimensional potential-energy surface for hydrogen molecule-water collisions

Fauré

Valiron

Wernli

et al. 2005

The Journal of Chemical Physics

105

View full text Add to dashboard Cite

The hydrogen and water molecules are ubiquitous in the Universe. Their mutual collisions drive water masers and other line emission in various astronomical environments, notably molecular clouds and star forming regions. We report here a full nine-dimensional interaction potential for H 2 O−H 2 calibrated using high-accuracy, explicitly correlated wavefunctions. All degrees of freedom are included using a systematic procedure transferable to other small molecules of astrophysical or atmospherical relevance. As a first application, we present rate constants for the vibrational relaxation of the v 2 bending mode of H 2 O obtained from quasi-classical trajectory calculations in the temperature range 500−4000 K. Our high temperature (T ≥ 1500 K) results are found compatible with the single experimental value at 295 K. Our rates are also significantly larger than those currently used in the astrophysical literature and will lead to a thorough re-interpretation of vibrationally excited water emission spectra from space.

show abstract

Section: Potential Energy Surface Calculationsmentioning

confidence: 99%

A full nine-dimensional potential-energy surface for hydrogen molecule-water collisions

Fauré

Valiron

Wernli

et al. 2005

The Journal of Chemical Physics

105

View full text Add to dashboard Cite

show abstract

“…Such risk is even greater if the model is used for extrapolation. The final triumph of the first principles approach to the reaction H + H 2 → H 2 + H, occur only came in 2003 when Mielke and colleagues [35] presented a new constants of experimental and theoretical speeds. The theoretical calculations were obtained using quantum dynamics in an exact adiabatic potential surface including Born-Oppenheimer corrections.…”

Section: The Origin Of Quantum Chemistry Methodsmentioning

confidence: 99%

Application of Hartree-Fock Method for Modeling of Bioactive Molecules Using SAR and QSPR

Santos¹,

Lobato²,

Braga³

et al. 2014

CMB

View full text Add to dashboard Cite

The central importance of quantum chemistry is to obtain solutions of the Schrödinger equation for the accurate determination of the properties of atomic and molecular systems that occurred from the calculation of wave functions accurate for many diatomic and polyatomic molecules, using Self Consistent Field method (SCF). The application of quantum chemical methods in the study and planning of bioactive compounds has become a common practice nowadays. From the point of view of planning it is important to note, when it comes to the use of molecular modeling, a collective term that refers to methods and theoretical modeling and computational techniques to mimic the behavior of molecules, not intend to reach a bioactive molecule simply through the use of computer programs. The choice of method for energy minimization depends on factors related to the size of the molecule, parameters of availability, stored data and computational resources. Molecular models generated by the computer are the result of mathematical equations that estimate the positions and properties of the electrons and nuclei, the calculations exploit experimentally, the characteristics of a structure, providing a new perspective on the molecule. In this work we show that studies of

show abstract

“…As pointed out by Mielke et al [1], there is a very limited set of 'solved problems' in molecular quantum mechanics. These problems all involve small, few-electron hydrogenic systems.…”

Section: Introductionmentioning

confidence: 99%

Global spectroscopy of the water monomer

Polyansky

Zobov

Mizus

et al. 2012

Phil. Trans. R. Soc. A.

View full text Add to dashboard Cite

Given the large energy required for its electronic excitation, the most important properties of the water molecule are governed by its ground potential energy surface (PES). Novel experiments are now able to probe this surface over a very extended energy range, requiring new theoretical procedures for their interpretation. As part of this study, a new, accurate, global spectroscopic-quality PES and a new, accurate, global dipole moment surface are developed. They are used for the computation of the high-resolution spectrum of water up to the first dissociation limit and beyond as well as for the determination of Stark coefficients for high-lying states. The water PES has been determined by combined ab initio and semi-empirical studies. As a first step, a very accurate, global, ab initio PES was determined using the all-electron, internally contracted multi-reference configuration interaction technique together with a large Gaussian basis set. Scalar relativistic energy corrections are also determined in order to move the energy determinations close to the relativistic complete basis set full configuration interaction limit. The electronic energies were computed for a set of about 2500 geometries, covering carefully selected configurations from equilibrium up to dissociation. Nuclear motion computations using this PES reproduce the observed energy levels up to 39 000 cm −1 with an accuracy of better than 10 cm −1 . Line positions and widths of resonant states above dissociation show an agreement with experiment of about 50 cm −1 . An improved semi-empirical PES is produced by fitting the ab initio PES to accurate experimental data, resulting in greatly improved accuracy, with a maximum deviation of about 1 cm −1 for all vibrational band origins. Theoretical results based on this semi-empirical surface are compared with experimental data for energies starting at 27 000 cm −1 , going all the way up to dissociation at about 41 000 cm −1 and a few hundred wavenumbers beyond it.

show abstract

H+H2Thermal Reaction: A Convergence of Theory and Experiment

Cited by 129 publications

References 50 publications

A full nine-dimensional potential-energy surface for hydrogen molecule-water collisions

A full nine-dimensional potential-energy surface for hydrogen molecule-water collisions

Application of Hartree-Fock Method for Modeling of Bioactive Molecules Using SAR and QSPR

Global spectroscopy of the water monomer

Contact Info

Product

Resources

About