Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H2→H2+H reaction

Peterson, Kirk A.; Woon, David E.; Dunning, Thom H.

doi:10.1063/1.466884

Cited by 1,715 publications

(1,174 citation statements)

References 33 publications

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“…[90] using HF or any of the DFT methods that are implemented. As an illustration, Figure 1 shows the radial EMDs of the water dimer and of the monomer (taken as the first molecule in Table 1), computed using HF and the Dunning-style aug-cc-pVTZ basis set [94][95][96] obtained from the ESML basis set exchange. [97,98] Figure 2 shows the difference Compton profile between these systems, which we define as in Ref.…”

Section: Emd and Compton Profilementioning

confidence: 99%

ERKALE—A flexible program package for X‐ray properties of atoms and molecules

et al. 2012

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ERKALE is a novel software program for computing X-ray properties, such as ground-state electron momentum densities, Compton profiles, and core and valence electron excitation spectra of atoms and molecules. The program operates at Hartree-Fock or density-functional level of theory and supports Gaussian basis sets of arbitrary angular momentum and a wide variety of exchange-correlation functionals. ERKALE includes modern convergence accelerators such as Broyden and ADIIS and it is suitable for general use, as calculations with thousands of basis functions can routinely be performed on desktop computers. Furthermore, ERKALE is written in an object oriented manner, making the code easy to understand and to extend to new properties while being ideal also for teaching purposes.

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Section: Emd and Compton Profilementioning

confidence: 99%

ERKALE—A flexible program package for X‐ray properties of atoms and molecules

et al. 2012

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“…Thus, three successively larger calculations were carried out at each geometry of interest. The three AVnZ energies corresponding to each geometry were then extrapolated to the CBS limit using the expression 32 With the three CCSD(T)/AVnZ energies corresponding to n ) 2, 3, and 4, this leads to three simultaneous equations which are solVed for the three unknowns E CBS , B, and C.…”

Section: Calculationsmentioning

confidence: 99%

Effects of Electron Correlation and Scalar Relativistic Corrections on the Thermochemical and Spectroscopic Properties of HOF

2003

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Bond dissociation energies for the hypofluorous acid (HOF) system and an anharmonic force field for HOF are obtained from ab initio energies at the CCSD(T)/CBS level of theory, where the complete basis set (CBS) limit energies are obtained by extrapolating CCSD(T)/aug-cc-pVnZ (n ) 2, 3, and 4) energies. The effects of including core-valence correlation and scalar relativistic effects on the thermochemical and spectroscopic properties are investigated. The results are compared to available experimental results including recent reevaluations of the properties of OF and OH. Quartic force fields are calculated at each level of theory and basis set used. Excellent agreement between experimental and calculated properties is obtained in most cases, but a few prominent and large differences in rotation-vibration coupling constants and a few force constants are observed. In these cases, our results are consistent with other, high-level, ab initio evaluations of these properties. Given the ability of large basis set CCSD(T) calculations to yield accurate results for a wide range of molecular parameters, these differences suggest that experimental results may benefit from reexamination in some cases. A new recommendation for the 0 K enthalpy of formation of HOF, ∆H°f ,0K ) -20.02 ( 0.25 kcal/mol, is presented based on a careful analysis of recent experimental data and is supported by the high-level ab initio calculations presented in this work.

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“…The B3LYP hybrid density functional was used for calculation at DFT 33 level using several split-valence basis sets. The geometries of the reactants (AlH 3 and C 3 H 6 ), transition state and the product were optimized at this level of theory using 6-31G**, 6-311++G** [34][35][36][37][38][39][40] , cc-pVDZ and AUG-cc-pVTZ [41][42][43][44][45] basis sets. The nature of each stationary point was confirmed in each case by frequency calculations; all the minima were verified to have all positive frequencies and the transition state to have only one imaginary frequency.…”

Section: Methodsmentioning

confidence: 99%

Hydroalumination of Cyclopropane: A Transition State Study

2013

Chem Sci Trans

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Abstract:The hydroalumination of cyclopropane has been investigated using the B3LYP density functional method employing several split-valence basis sets. It is shown that the reaction proceeds via a four-centered transition state. Calculations at higher levels of theory were also performed at the geometries optimized at the B3LYP level, but only slight changes in the barriers were observed. Structural parameters for the transition state are also reported.

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Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H2→H2+H reaction

Cited by 1,715 publications

References 33 publications

ERKALE—A flexible program package for X‐ray properties of atoms and molecules

ERKALE—A flexible program package for X‐ray properties of atoms and molecules

Effects of Electron Correlation and Scalar Relativistic Corrections on the Thermochemical and Spectroscopic Properties of HOF

Hydroalumination of Cyclopropane: A Transition State Study

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