Construction of simulation wave functions for aqueous species: D3O+
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.477548
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1. A convenient set of vibrational coordinates for 2D calculation of the tunneling splittings of the ground state and some excited vibrational states for the inversion motion in H3O+, H3O−, and H3O;Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy;2023-08
2. Including quantum subsystem character within classical equilibrium simulations;The Journal of Chemical Physics;2006-07-21
3. Structural Determinants of Proton Blockage in Aquaporins;Journal of Molecular Biology;2004-10
4. A Quantum Chemical Study of Intramolecular Charge Transfer in a Closely-Spaced, Donor−Acceptor Molecule;The Journal of Physical Chemistry A;2004-01-27
5. Ab initio potential energy surface and rovibrational energies of H3O+ and its isotopomers;The Journal of Chemical Physics;2003-03-22
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