<i>Ab</i><i>initio</i>potential-energy surfaces and electron-spin-exchange cross sections for H-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>interactions

Stallcop, James R.; Partridge, Harry; Levin, Eugene

doi:10.1103/physreva.53.766

Cited by 16 publications

(11 citation statements)

References 41 publications

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“…A number of earlier quantum scattering calculations of transport properties have employed just the spherical average of an ab initio PES. 7,[9][10][11][12]14 Monchick and Green 7 and the present authors 14 have compared transport properties for two atomdiatom systems [CO-He and OH(X 2 )] computed with the full potential and with just the spherical average. In both cases, only slight differences were found in the values of the collision integrals and the computed transport properties.…”

Section: Discussionmentioning

confidence: 99%

Exact quantum scattering calculations of transport properties: CH2($\tilde{X}^3$X̃3B1, $\tilde{a}^1$ã1A1)–helium

Dagdigian

Alexander

2013

The Journal of Chemical Physics

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Transport properties for collisions of methylene, in both its ground X̃(3)B1 and low-lying ã(1)A1 electronic states, with helium have been computed using recently computed high-quality ab initio potential energy surfaces (PESs). Because of the difference in the orbital occupancy of the two electronic states, the anisotropies of the PESs are quite different. The CH2(ã)-He PES is very anisotropic because of the strong interaction of the electrons on the helium atom with the unoccupied CH2 orbital perpendicular to the molecular plane, while the anisotropy of the CH2(X̃)-He PES is significantly less since this orbital is singly occupied in this case. To investigate the importance of the anisotropy on the transport properties, calculations were performed with the full potential and with the spherical average of the potential for both electronic states. Significant differences (over 20% for the ã state at the highest temperatures considered) in the computed transport properties were found.

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Section: Discussionmentioning

confidence: 99%

Exact quantum scattering calculations of transport properties: CH2($\tilde{X}^3$X̃3B1, $\tilde{a}^1$ã1A1)–helium

Dagdigian

Alexander

2013

The Journal of Chemical Physics

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“…Previous work has suggested that scaling ⌬V basis is an effective procedure for including basis set corrections. 38 On average, the magnitude of the core contribution is about twice the basis set correction. Both corrections have a geometry dependence and the shifts can be positive or negative.…”

Section: Analytic Representation Of the Pesmentioning

confidence: 99%

The determination of an accurate isotope dependent potential energy surface for water from extensive ab initio calculations and experimental data

Partridge¹,

Schwenke²

1997

The Journal of Chemical Physics

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We report on the determination of a high quality ab initio potential energy surface ͑PES͒ and dipole moment function for water. This PES is empirically adjusted to improve the agreement between the computed line positions and those from the HITRAN 92 data base with Jр5 for H 2 16 O. The changes in the PES are small, nonetheless including an estimate of core ͑oxygen 1s) electron correlation greatly improves the agreement with the experiment. Using this adjusted PES, we can match 30 092 of the 30 117 transitions in the HITRAN 96 data base for H 2 16 O with theoretical lines. The 10, 25, 50, 75, and 90 percentiles of the difference between the calculated and tabulated line positions are Ϫ0.11, Ϫ0.04, Ϫ0.01, 0.02, and 0.07 cm Ϫ1. Nonadiabatic effects are not explicitly included. About 3% of the tabulated line positions appear to be incorrect. Similar agreement using this adjusted PES is obtained for the 17 O and 18 O isotopes. For HD 16 O, the agreement is not as good, with a root-mean-square error of 0.25 cm Ϫ1 for lines with Jр5. This error is reduced to 0.02 cm Ϫ1 by including a small asymmetric correction to the PES, which is parameterized by simultaneously fitting to HD 16 O and D 2 16 O data. Scaling this correction by mass factors yields good results for T 2 O and HTO. The intensities summed over vibrational bands are usually in good agreement between the calculations and the tabulated results, but individual line strengths can differ greatly. A high-temperature list consisting of 307 721 352 lines is generated for H 2 16 O using our PES and dipole moment function.

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“…For the quartet state, the potential energy [24] is limited to E max = 500 lhartree = 0.0136 eV while DV = V 3/2 -V 1/2 is given for different angles. With the help of a linear extrapolation (for the small radius) we determined DV and then V 3/2 .…”

Section: H-o 2 Interactionmentioning

confidence: 99%

“…For this interaction we use the work of Stallcop et al [24] who derived the potential energy curves (ab initio calculations) V(r, h) for doublet (S = 1/2) and quartet (S = 3/2) states, respectively. In order to obtain the spherical average potential energy (required for scattering calculations i.e., to determine the transfer cross sections Q (') ) V was integrated over h.…”

Section: H-o 2 Interactionmentioning

confidence: 99%

Transport Coefficients in Water Plasma: Part I: Equilibrium Plasma

Aubreton

Elchinger

Vinson

2009

Plasma Chem Plasma Process

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Knowledge of the transport coefficients of steam water plasma is important for modeling plasma flow processes and heat transfer. In this study, calculations of these properties were performed in a temperature range from 400 to 30,000 K and at pressures of 0.5, 1.0, 5.0 and 10 bar. Herein the composition of water plasma was determined at equilibrium. First, the most recent data on potential interactions and elastic differential cross sections for interacting particles were carefully examined in order to choose those most appropriate for determining the collision integrals. Second, we restricted the number of species to ten (e, H, O, H ? , O ? , O ?? , H 2 , O 2 , OH and H 2 O) and tested our collision integrals by comparing the thermal conductivity and viscosity to experimental data for water (at low temperatures). Finally, the total thermal conductivity, viscosity and electrical conductivity were calculated for different pressures.

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Abinitiopotential-energy surfaces and electron-spin-exchange cross sections for H-O2interactions

Cited by 16 publications

References 41 publications

Exact quantum scattering calculations of transport properties: CH2($\tilde{X}^3$X̃3B1, $\tilde{a}^1$ã1A1)–helium

Exact quantum scattering calculations of transport properties: CH2($\tilde{X}^3$X̃3B1, $\tilde{a}^1$ã1A1)–helium

The determination of an accurate isotope dependent potential energy surface for water from extensive ab initio calculations and experimental data

Transport Coefficients in Water Plasma: Part I: Equilibrium Plasma

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