E Vogt, HG Kjaergaard - Annual Review of Physical Chemistry, 2022 - annualreviews.org
The vibrational spectroscopy of the water dimer provides an understanding of basic hydrogen bonding in water clusters, and with about one water dimer for every 1,000 water …
In 438 alphabetically-arranged essays, this work provides a useful overview of the core mathematical background for nonlinear science, as well as its applications to key problems …
B Temelso, KA Archer, GC Shields - The Journal of Physical …, 2011 - ACS Publications
For (H2O) n where n= 1–10, we used a scheme combining molecular dynamics sampling with high level ab initio calculations to locate the global and many low lying local minima for …
V Vaida - The Journal of chemical physics, 2011 - pubs.aip.org
Theory and experiment have built insightful models for gas phase reactions and their dynamics. However, a high level of complexity is added to this problem by intermolecular …
To address these issues with respect to the multifarious conditions existing in the different basins of the World Ocean is a highly complicated matter and exceeds the scope of the …
HG Kjaergaard, AL Garden, GM Chaban… - The Journal of …, 2008 - ACS Publications
We have calculated frequencies and intensities of fundamental and overtone vibrational transitions in water and water dimer with use of different vibrational methods. We have …
ME Dunn, EK Pokon, GC Shields - Journal of the American …, 2004 - ACS Publications
The Gaussian-2, Gaussian-3, complete basis set-(CBS-) QB3, and CBS-APNO methods have been used to calculate Δ H° and Δ G° values for neutral clusters of water,(H2O) n …
Ozone–water complexes O3···(H2O) n (n= 1–4) have been theoretically investigated using QCISD and CCSD (T) methods along with the 6-311G (2df, 2p), 6-311+ G (2df, 2p), aug-cc …
IV Ptashnik, KP Shine, AA Vigasin - Journal of Quantitative Spectroscopy …, 2011 - Elsevier
Recent laboratory observations and advances in theoretical quantum chemistry allow a reappraisal of the fundamental mechanisms that determine the water vapour self-continuum …