DIM model calculations for (O2H)+ interaction potentials

Schneider, F.; Zülicke, Lutz; DiGiacomo, F.; Gianturco, F. A.; Paidarová, Ivana; Polák, R.

doi:10.1016/0301-0104(88)90003-1

Cited by 23 publications

(10 citation statements)

References 29 publications

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“…22 Several low-lying potential energy surfaces for the (HO 2 ) + system obtained using the diatomics-inmolecules (DIM) approach and calibrated with ab initio data of Peyerimhoff and coworkers 19 have been generated by Schneider et al in 1988. 23 They were able to qualitatively reproduce the main features of the ground and lower excited states. The rotational excitation using the rigid rotor and also within the IOS coupling scheme were studied on this system.…”

Section: Previous Studies On H + + O 2 Systemmentioning

confidence: 95%

Non-adiabatic collisions in H+ + O2 system: An ab initio study

Amaran

Kumar

2007

J Chem Sci

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An ab initio study on the low-lying potential energy surfaces of H + + O 2 system for different orientations (γ) of H + have been undertaken employing the multi-reference configuration interaction (MRCI) method and Dunning's cc-pVTZ basis set to examine their role in influencing the collision dynamics. Nonadiabatic interactions have been analysed for the 2 × 2 case in two dimensions for γ = 0°, 45°a nd 90°, and the corresponding diabatic potential energy surfaces have been obtained using the diabatic wavefunctions and their CI coefficients. The characteristics of the collision dynamics have been analysed in terms of vibrational coupling matrix elements for both inelastic and charge transfer processes in the restricted geometries. The strengths of coupling matrix elements reflect the vibrational excitation patterns observed in the state-to-state beam experiments.

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Section: Previous Studies On H + + O 2 Systemmentioning

confidence: 95%

Non-adiabatic collisions in H+ + O2 system: An ab initio study

Amaran

Kumar

2007

J Chem Sci

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“…In Table II, we present some more comparisons of the GS adiabatic PES ͑1 3 ⌺ − / 1 3 AЉ / 1 3 B 1 ͒ of the system along with the earlier available theoretical data of Grimbert et al 11 and Schneider et al 12 We have listed there the location of minimum with r = r eq for different ␥. Grimbert …”

Section: Resultsmentioning

confidence: 99%

“…5͒ at the collision energy, E cm = 9.5 eV, and for both the IVE and the CT processes 6 at E cm = 23 eV. In order to explain the experimental results, two different sets of quasidiabatic PESs involving the electronic ground state ͑GS͒ and the first excited state ͑ES͒ ͑the ͑2 ϫ 2͒ coupled PESs͒ were obtained using the model projected valence bond 11 ͑PVB͒ and the semiempirical diatomics-in-molecule 12 ͑DIM͒ approaches. Quantum dynamics results 19,20 obtained within the vibrational close-coupling rotational infinite-order sudden approximation 21 ͑VCC-RIOSA͒ yielded results in overall qualitative agreement with the experimental results for both the processes at E cm = 23 eV.…”

Section: A Present Focusmentioning

confidence: 99%

“…The formation of bound ͓HO 2 ͔ + ion, which also acts as a tracer for O 2 in the interstellar media and whether or not it exists in detectable amount, has been recently studied 1 along with ab initio calculations on its equilibrium structural parameters. Subsequently, there have been several ab initio and semiempirical studies on the system generating potential energy surfaces ͑PESs͒ for the dynamics calculations [11][12][13] as well as characterizing the equilibrium structural parameters of the ͓HO 2 + ͔ ion in its ground and excited electronic states. These early but refined state-selected experimental studies [2][3][4][5][6][7][8] were necessitated by the fact that the protons coming from the solar flare enter the Earth's stratosphere with kinetic energy ͑KE͒ in the range of 0-100 eV, and they transfer their KE into the internal excitations of the molecules present there.…”

Section: Introductionmentioning

confidence: 99%

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Ab initio adiabatic and quasidiabatic potential energy surfaces of lowest four electronic states of the H++O2 system

Xavier

Kumar

2010

The Journal of Chemical Physics

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Ab initio global adiabatic and quasidiabatic potential energy surfaces of lowest four electronic (1-4 (3)A(")) states of the H(+)+O(2) system have been computed in the Jacobi coordinates (R,r,γ) using Dunning's cc-pVTZ basis set at the internally contracted multireference (single and double) configuration interaction level of accuracy, which are relevant to the dynamics studies of inelastic vibrational and charge transfer processes observed in the scattering experiments. The computed equilibrium geometry parameters of the bound [HO(2)](+) ion in the ground electronic state and other parameters for the transition state for the isomerization process, HOO(+)⇌OOH(+) are in good quantitative agreement with those available from the high level ab initio calculations, thus lending credence to the accuracy of the potential energy surfaces. The nonadiabatic couplings between the electronic states have been analyzed in both the adiabatic and quasidiabatic frameworks by computing the nonadiabatic coupling matrix elements and the coupling potentials, respectively. It is inferred that the dynamics of energy transfer processes in the scattering experiments carried out in the range of 9.5-23 eV would involve all the four electronic states.

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“…Various calculated data for the equilibrium geometries discussed above were used in that analysis and the potential curves were then drawn in analogy to the O 2 H + system computed earlier by us. 9 The main point of their estimate along the C 2v geometry was the location of an avoided crossing at ~5.0 a.u. between the tAl states leading to the C z H2 + H + and Cz H2 + H asymptotic configurations.…”

Section: Discussion Of the Resultsmentioning

confidence: 99%