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Issue 1, 2018
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Nonadiabatic rotational states of the hydrogen molecule

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We present a new computational method for the determination of energy levels in four-particle systems like H2, HD, and HeH+ using explicitly correlated exponential basis functions and analytic integration formulas. In solving the Schrödinger equation, no adiabatic separation of the nuclear and electronic degrees of freedom is introduced. We provide formulas for the coupling between the rotational and electronic angular momenta, which enable calculations of arbitrary rotationally excited energy levels. To illustrate the high numerical efficiency of the method, we present the results for various states of the hydrogen molecule. The relative accuracy to which we determined the nonrelativistic energy reached the level of 10−12–10−13, which corresponds to an uncertainty of 10−7–10−8 cm−1.

Graphical abstract: Nonadiabatic rotational states of the hydrogen molecule

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Publication details

The article was received on 22 Sep 2017, accepted on 24 Nov 2017 and first published on 24 Nov 2017

Article type: Paper
DOI: 10.1039/C7CP06516G
Citation: Phys. Chem. Chem. Phys., 2018,20, 247-255

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    Nonadiabatic rotational states of the hydrogen molecule

    K. Pachucki and J. Komasa, Phys. Chem. Chem. Phys., 2018, 20, 247
    DOI: 10.1039/C7CP06516G

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