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Quantum Nuclear Dynamics of the H +3 -System and Its Isotopomers

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Explicitly Correlated Wave Functions in Chemistry and Physics

Part of the book series: Progress in Theoretical Chemistry and Physics ((PTCP,volume 13))

Abstract

H +3 was discovered by Thomson, 1911 [1], and Coulson, 1935 [2] predicted the equilibrium structure of H +3 (for the electronic singlet state) to be an equilateral triangle with a bond length of 1.61 a0 (0.85 Å) quite close to the modern value of 1.6500 a o [3, 4]. With the advent of computers, this prediction was confirmed and the stability of the nonclassical three-center, two- electron bond was established (Cristofferson et al. 1964 [5]; Conroy 1964 [6]). From the early theoretical work it was soon evident that H +3 has no stable electronically excited singlet state and its only sharp spectrum would be the vibration-rotation spectrum in the infrared (Carney and Porter, 1976 [7]; Watson, 1984 [8,9]; Sutcliffe and Tennyson, 1987 [10]). The detection of H +3 had to await the age of laser spectroscopy (Oka, 1980 [11]).

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  1. Theoretische Chemie, Universität Siegen, D-57068, Siegen, Germany

    Ralph Jaquet

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  1. Institute of Bioorganic Chemistry PAN, Adam Mickiewicz University in Poznań, Poznań, Poland

    Jacek Rychlewski

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Jaquet, R. (2003). Quantum Nuclear Dynamics of the H +3 -System and Its Isotopomers. In: Rychlewski, J. (eds) Explicitly Correlated Wave Functions in Chemistry and Physics. Progress in Theoretical Chemistry and Physics, vol 13. Springer, Dordrecht. https://doi.org/10.1007/978-94-017-0313-0_12

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  • DOI: https://doi.org/10.1007/978-94-017-0313-0_12

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