Surface processes on interstellar amorphous solid water: Adsorption, diffusion, tunneling reactions, and nuclear-spin conversion

T Hama, N Watanabe - Chemical reviews, 2013 - ACS Publications
Since we intend to review experimental and theoretical studies of physicochemical
processes occurring on cosmic dust grains in very cold regions in space, we start with a brief …

Highly-accurate quartic force fields for the prediction of anharmonic rotational constants and fundamental vibrational frequencies

MB Gardner, BR Westbrook, RC Fortenberry… - Spectrochimica Acta Part …, 2021 - Elsevier
The CcCR quartic force field (QFF) methodology is capable of computing B 0 and C 0
rotational constants to within 35 MHz (0.14%) of experiment for triatomic and larger …

Coupled-cluster techniques for computational chemistry: The CFOUR program package

DA Matthews, L Cheng, ME Harding… - The Journal of …, 2020 - pubs.aip.org
An up-to-date overview of the CFOUR program system is given. After providing a brief
outline of the evolution of the program since its inception in 1989, a comprehensive …

Water in the terrestrial planet-forming zone of the PDS 70 disk

G Perotti, V Christiaens, T Henning, B Tabone… - Nature, 2023 - nature.com
Terrestrial and sub-Neptune planets are expected to form in the inner (less than 10 au)
regions of protoplanetary disks. Water plays a key role in their formation,–, although it is yet …

HITEMP, the high-temperature molecular spectroscopic database

LS Rothman, IE Gordon, RJ Barber, H Dothe… - Journal of Quantitative …, 2010 - Elsevier
A new molecular spectroscopic database for high-temperature modeling of the spectra of
molecules in the gas phase is described. This database, called HITEMP, is analogous to the …

Cross sections for electron collisions with water molecules

Y Itikawa, N Mason - Journal of Physical and Chemical reference data, 2005 - pubs.aip.org
Cross section data have been compiled from the literature (to the end of 2003) for electron
collisions with water (H 2 O) molecules. All major collision processes are reviewed …

A high-accuracy computed water line list

RJ Barber, J Tennyson, GJ Harris… - Monthly Notices of the …, 2006 - academic.oup.com
A computed list of H216O infrared transition frequencies and intensities is presented. The
list, BT2, was produced using a discrete variable representation two-step approach for …

F12-TZ-cCR: a methodology for faster and still highly accurate quartic force fields

AG Watrous, BR Westbrook… - The Journal of Physical …, 2021 - ACS Publications
The F12-TZ-cCR quartic force field (QFF) methodology, defined here as CCSD (T)-F12b/cc-
pCVTZ-F12 with further corrections for relativity, is introduced as a cheaper and even more …

General perturbative approach for spectroscopy, thermodynamics, and kinetics: Methodological background and benchmark studies

J Bloino, M Biczysko, V Barone - Journal of Chemical Theory and …, 2012 - ACS Publications
A general second-order perturbative approach based on resonance-and threshold-free
computations of vibrational properties is introduced and validated. It starts from the …

[HTML][HTML] IUPAC critical evaluation of the rotational–vibrational spectra of water vapor, Part III: Energy levels and transition wavenumbers for H216O

J Tennyson, PF Bernath, LR Brown… - Journal of quantitative …, 2013 - Elsevier
This is the third of a series of articles reporting critically evaluated rotational–vibrational line
positions, transition intensities, and energy levels, with associated critically reviewed labels …