Communication: VSCF/VCI vibrational spectroscopy of H7 O 3 + and H9 O 4 + using high-level, many-body potential energy surface and dipole moment surfaces

Ab Initio Potential for H3O+ → H+ + H2O: A Step to a Many-Body Representation of the Hydrated Proton?

(2016) Qi Yu et al.   Journal of Chemical Theory and Computation

How the Zundel (H5O2+) Potential Can Be Used to Predict the Proton Stretch and Bend Frequencies of Larger Protonated Water Clusters

(2016) Qi Yu et al.   Journal of Physical Chemistry Letters

Spectroscopic snapshots of the proton-transfer mechanism in water

(2016) C. T. Wolke et al.   SCIENCE

Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment

(2015) Hanchao Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Snapshots of Proton Accommodation at a Microscopic Water Surface: Understanding the Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H+(H2O)n=2–28 Clusters

(2015) Joseph A. Fournier et al.   JOURNAL OF PHYSICAL CHEMISTRY A

“Plug and play” full-dimensional ab initio potential energy and dipole moment surfaces and anharmonic vibrational analysis for CH4–H2O

(2015) Chen Qu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Collective vibrations of water-solvated hydroxide ions investigated with broadband 2DIR spectroscopy

(2014) Aritra Mandal et al.   JOURNAL OF CHEMICAL PHYSICS

Reactive Many-Body Expansion for a Protonated Water Cluster

(2013) Peter Pinski et al.   Journal of Chemical Theory and Computation

A ‘clusters-in-liquid’ method for calculating infrared spectra identifies the proton-transfer mode in acidic aqueous solutions

(2012) Waldemar Kulig et al.   Nature Chemistry

Vibrational manifestations of strong non-Condon effects in the H3O+·X3 (X = Ar, N2, CH4, H2O) complexes: A possible explanation for the intensity in the “association band” in the vibrational spectrum of water

(2012) Anne B. McCoy et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Robust three-body water simulation model

(2011) C. J. Tainter et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters

(2011) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

A global, high accuracy ab initio dipole moment surface for the electronic ground state of the water molecule

(2011) Lorenzo Lodi et al.   JOURNAL OF CHEMICAL PHYSICS

Infrared Spectroscopy of Small Protonated Water Clusters, H+(H2O)n(n= 2−5): Isomers, Argon Tagging, and Deuteration

(2010) G. E. Douberly et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Structure of the Hydrogen Ion (Haq+) in Water

(2010) Evgenii S. Stoyanov et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Full-dimensional, ab initio potential energy and dipole moment surfaces for water

(2009) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Infrared Spectroscopy of Perdeuterated Protonated Water Clusters in the Vicinity of the Clathrate Cage

(2009) Gary E. Douberly et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Water Simulation Model with Explicit Three-Molecule Interactions

(2008) R. Kumar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS