### Abstract

A complete configuration interaction (CI) ground state surface for the H_{3}
^{+} system has been calculated using 5S and 3(P _{x},P_{y},P_{x}) basis functions at each center. A total of 650 nuclear geometries has been considered which makes the new surface appropriate not only for scattering calculations, but also for the evaluation of the vibrational-rotational spectrum of the H_{3}
^{+} molecule. Significant deviations are found from the analytic Giese and Gentry potential used in many previous theoretical studies, especially for large and small nonequilibrium H-H separations which are important for vibrational excitation of the H_{2} molecule. Vibrational-rotational excitation cross sections have been calculated in the rotational sudden approximation where the vibrational degree of freedom is treated exactly by solving seven vibrationally coupled radial equations. The use of the new surface leads to increased vibrational excitation compared to previous calculations utilizing the same scattering approximation and to excellent agreement at 10 eV with the angle-dependent measurements of Hermann, Schmidt, and Linder.

Original language | English |
---|---|

Pages (from-to) | 3909-3915 |

Number of pages | 7 |

Journal | Journal of Chemical Physics |

Volume | 72 |

Issue number | 7 |

Publication status | Published - 1980 |

### Fingerprint

### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*Journal of Chemical Physics*,

*72*(7), 3909-3915.

**Proton-H2 scattering on an ab initio CI potential energy surface. I. Vibrational excitation at 10 eV.** / Schinke, R.; Dupuis, Michel; Lester, W. A.

Research output: Contribution to journal › Article

*Journal of Chemical Physics*, vol. 72, no. 7, pp. 3909-3915.

}

TY - JOUR

T1 - Proton-H2 scattering on an ab initio CI potential energy surface. I. Vibrational excitation at 10 eV

AU - Schinke, R.

AU - Dupuis, Michel

AU - Lester, W. A.

PY - 1980

Y1 - 1980

N2 - A complete configuration interaction (CI) ground state surface for the H3 + system has been calculated using 5S and 3(P x,Py,Px) basis functions at each center. A total of 650 nuclear geometries has been considered which makes the new surface appropriate not only for scattering calculations, but also for the evaluation of the vibrational-rotational spectrum of the H3 + molecule. Significant deviations are found from the analytic Giese and Gentry potential used in many previous theoretical studies, especially for large and small nonequilibrium H-H separations which are important for vibrational excitation of the H2 molecule. Vibrational-rotational excitation cross sections have been calculated in the rotational sudden approximation where the vibrational degree of freedom is treated exactly by solving seven vibrationally coupled radial equations. The use of the new surface leads to increased vibrational excitation compared to previous calculations utilizing the same scattering approximation and to excellent agreement at 10 eV with the angle-dependent measurements of Hermann, Schmidt, and Linder.

AB - A complete configuration interaction (CI) ground state surface for the H3 + system has been calculated using 5S and 3(P x,Py,Px) basis functions at each center. A total of 650 nuclear geometries has been considered which makes the new surface appropriate not only for scattering calculations, but also for the evaluation of the vibrational-rotational spectrum of the H3 + molecule. Significant deviations are found from the analytic Giese and Gentry potential used in many previous theoretical studies, especially for large and small nonequilibrium H-H separations which are important for vibrational excitation of the H2 molecule. Vibrational-rotational excitation cross sections have been calculated in the rotational sudden approximation where the vibrational degree of freedom is treated exactly by solving seven vibrationally coupled radial equations. The use of the new surface leads to increased vibrational excitation compared to previous calculations utilizing the same scattering approximation and to excellent agreement at 10 eV with the angle-dependent measurements of Hermann, Schmidt, and Linder.

UR - http://www.scopus.com/inward/record.url?scp=0000893683&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000893683&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0000893683

VL - 72

SP - 3909

EP - 3915

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 7

ER -