R
Ralph Jaquet
Researcher at Folkwang University of the Arts
Publications - 49
Citations - 992
Ralph Jaquet is an academic researcher from Folkwang University of the Arts. The author has contributed to research in topics: Potential energy surface & Adiabatic process. The author has an hindex of 17, co-authored 48 publications receiving 954 citations. Previous affiliations of Ralph Jaquet include University of Siegen.
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Sub-microhartree accuracy potential energy surface for H3+ including adiabatic and relativistic effects. I. Calculation of the potential points
TL;DR: In this article, the Born-Oppenheimer potential energy surface (PES) points for the ground state of H3+ were computed using explicitly correlated Gaussian wave functions with optimized nonlinear parameters and the calculated points have an absolute error of about 0.02 cm−1 (0.1 microhartree).
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Potential energy surface of the H+3 ground state in the neighborhood of the minimum with microhartree accuracy and vibrational frequencies derived from it
TL;DR: The potential energy surface (PES) of the H+3 ground state is computed by means of the single and double excitation configuration interaction with an explicit linear r12 term in the wave function (CISD•R12) developed recently by the present authors, with a nearly saturated basis set as mentioned in this paper.
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Sub-microhartree accuracy potential energy surface for H3 + including adiabatic and relativistic effects. II. Rovibrational analysis for H3 + and D3 +
TL;DR: In this article, the 69 potential energy points of H3+ computed by Cencek et al. have been fitted to an analytical potential energy surface (PES) and rovibrational frequencies have been derived for the symmetric H3 and D3+ isotopomers.
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Toward spectroscopic accuracy of ab initio calculations of vibrational frequencies and related quantities: a case study of the HF molecule
TL;DR: In this paper, the authors performed a series of calculations at various coupled-cluster (CC) levels with and without the inclusion of linear rij-dependent terms for the HF molecule in its ground state.
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Fit of the potential energy surface for the reaction Ne+H2+→NeH++H using three different functional forms
TL;DR: In this paper, three different functional forms are fit to a calculated coupled electron pair approach potential energy surface for the reaction Ne+H2+→NeH++H, and the minimum energy pathways and stationary points of the various fits are discussed.