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First principles calculation of the molecular constants of H<inf>3</inf><sup>+</sup>, H<inf>2</inf>D<sup>+</sup>, D<inf>2</inf>H<sup>+</sup>, and D<inf>3</inf><sup>+</sup>

Miller, S; Tennyson, J; (1987) First principles calculation of the molecular constants of H<inf>3</inf><sup>+</sup>, H<inf>2</inf>D<sup>+</sup>, D<inf>2</inf>H<sup>+</sup>, and D<inf>3</inf><sup>+</sup>. Journal of Molecular Spectroscopy , 126 (1) pp. 183-192. 10.1016/0022-2852(87)90089-0.

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Abstract

Ro-vibrational calculations on a recent ab initio potential energy surface for H3+ (W. Meyer et al., J. Chem. Phys.84, 891 (1986)) are presented for the isotopomers H3-nDn+ (n = 0, 1, 2, 3). These calculations employ refinements recently developed for nuclear motion calculations and are thus of very high accuracy. The rotational levels with J ≤ 4 are fitted to standard vibration-rotation Hamiltonians due to Watson. The results are in excellent agreement with the experimental results where available. The complete set of molecular constants form probably the most complete and accurate determination of such parameters yet available. © 1987.

Type: Article
Title: First principles calculation of the molecular constants of H<inf>3</inf><sup>+</sup>, H<inf>2</inf>D<sup>+</sup>, D<inf>2</inf>H<sup>+</sup>, and D<inf>3</inf><sup>+</sup>
DOI: 10.1016/0022-2852(87)90089-0
UCL classification: UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Science and Technology Studies
URI: http://discovery.ucl.ac.uk/id/eprint/1381109
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