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Quantum molecular calculation

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3 results in Keywords: Quantum molecular calculation

Theoretical and Computational Chemistry

HCl trimer: HCl-stretch excited intramolecular and intermolecular vibrational states from 12D fully coupled quantum calculations employing contracted intra- and intermolecular bases

Irén Simkó, Peter M. Felker, Zlatko Bačić

Version 1 posted 08 March 2024

111

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Theoretical and Computational Chemistry

Intermolecular Bending States and Tunneling Splittings of Water Trimer from Rigorous 9D Quantum Calculations: I. Methodology, Energy Levels, and Low-Frequency Spectrum

Peter M. Felker, Irén Simkó, Zlatko Bačić

Version 1 posted 30 July 2024

67

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Theoretical and Computational Chemistry

H2O Trimer: Rigorous 12D Quantum Calculations of Intermolecular Vibrational States, Tunneling Splittings, and Low-Frequency Spectrum

Irén Simkó, Peter M. Felker, Zlatko Bačić

Version 1 posted 15 November 2024

38

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