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5 results in Keywords: tunneling splitting

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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Theoretical and Computational Chemistry

Combining state-of-the-art quantum chemistry and machine learning make gold standard potential energy surfaces accessible for medium-sized molecules

Apurba Nandi, Peter R. Nagy

Version 1 posted 12 December 2023

151

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Theoretical and Computational Chemistry

Smolyak scheme for solving Schrödinger equation: application to malonaldehyde in full dimensionality

David Lauvergnat, André Nauts

Version 1 posted 18 April 2023

169

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2

Citations

Theoretical and Computational Chemistry

A simplistic computational procedure for the tunneling splittings caused by the proton transfer

Version 3 posted 06 August 2021

852

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