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In most cases authors are permitted to post their version of the article (e.g. in Word or Tex form) to their personal website or institutional repository. Authors requiring further information regarding Elsevier's archiving and manuscript policies are encouraged to visit: Keywords: Water vapor Transition wavenumbers Atmospheric physics Energy levels MARVEL(More)
New line lists for isotopically substituted water are presented. Most line positions were calculated from experimentally determined energy levels, while all line intensities were computed using an ab initio dipole moment surface. Transitions for which experimental energy levels are unavailable use calculated line positions. These line lists cover the range(More)
A valence-only (V) dipole moment surface (DMS) has been computed for water at the internally contracted multireference configuration interaction level using the extended atom-centered correlation-consistent Gaussian basis set aug-cc-pV6Z. Small corrections to these dipole values, resulting from core correlation (C) and relativistic (R) effects, have also(More)
In most cases authors are permitted to post their version of the article (e.g. in Word or Tex form) to their personal website or institutional repository. Authors requiring further information regarding Elsevier's archiving and manuscript policies are encouraged to visit: a b s t r a c t High-level ab initio electronic structure and variational nuclear(More)
Pure rotational lines are important for monitoring water concentrations in many environments both in space and on earth. A list of line intensities of rotational transitions for H 2 16 O is calculated using variational nuclear-motion wave functions and an ab initio dipole moment surface. This methodology should be equally reliable for both allowed and(More)
A recently computed, high-accuracy ab initio Born-Oppenheimer (BO) potential energy surface (PES) for the water molecule is combined with relativistic, adiabatic, quantum electrodynamics, and, crucially, nonadiabatic corrections. Calculations of ro-vibrational levels are presented for several water isotopologues and shown to have unprecedented accuracy. A(More)
In most cases authors are permitted to post their version of the article (e.g. in Word or Tex form) to their personal website or institutional repository. Authors requiring further information regarding Elsevier's archiving and manuscript policies are encouraged to visit: a b s t r a c t A new, accurate, global, mass-independent, first-principles potential(More)
Atmospheric CO(2) concentrations are being closely monitored by remote sensing experiments which rely on knowing line intensities with an uncertainty of 0.5% or better. Most available laboratory measurements have uncertainties much larger than this. We report a joint experimental and theoretical study providing rotation-vibration line intensities with the(More)
Triple-resona nce vibra tional spectroscopy is used to determine the lowest dissociation energy, D 0 , for the water isotopologue HD 16 O as 41 239.7 ± 0.2 cm À1 and to improve D 0 for H 2 16 O to 41 145.92 ± 0.12 cm À1. Ab initio calculations including systematic basis set and electron correlation convergence studies, relativ-istic and Lamb shift effe cts(More)
This article may be used for research, teaching and private study purposes. Any substantial or systematic reproduction, redistribution , reselling , loan or sub-licensing, systematic supply or distribution in any form to anyone is expressly forbidden. The publisher does not give any warranty express or implied or make any representation that the contents(More)