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

Tennyson, Jonathan; Bernath, Peter F.; Brown, Linda R.; Campargue, A.; Császár, Attila G.; Daumont, Ludovic; Gamache, Robert R.; Hodges, Joseph T.; Naumenko, O. V.; Polyansky, Oleg L.; Rothman, Laurence S.; Vandaele, Ann Carine; Zobov, Nikolai F.; Derzi, Afaf R. Al; Fábri, Csaba; Фазлиев, А. З.; Furtenbacher, Tibor; Gordon, Iouli E.; Lodi, Lorenzo; Mizus, Irina I.

doi:10.1016/j.jqsrt.2012.10.002

Cited by 237 publications

(206 citation statements)

References 214 publications

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“…For example, the observed correlation with R of both the O-H stretch and the out of plane bending frequencies, for 26 a wide range of compounds, is quantitatively described by this model (2). Indeed, in going from the gas phase to liquid water the OH stretch frequency is measured experimentally to decreases from 3657 to 3404 cm -1 (162,163). In contrast, the OH (in-plane) bend frequency increases from 1595 to 1644 cm -1 .…”

Section: Isotope Fractionation As a Probe Of Nuclear Quantum Effectsmentioning

confidence: 79%

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

et al. 2016

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Nuclear quantum effects influence the structure and dynamics of hydrogen bonded systems, such as water, which impacts their observed properties with widely varying magnitudes. This review highlights the recent significant developments in the experiment, theory and simulation of nuclear quantum effects in water. Novel experimental techniques, such as deep inelastic neutron scattering, now provide a detailed view of the role of nuclear quantum effects in water's 2 properties. These have been combined with theoretical developments such as the introduction of the competing quantum effects principle that allows the subtle interplay of water's quantum effects and their manifestation in experimental observables to be explained. We discuss how this principle has recently been used to explain the apparent dichotomy in water's isotope effects, which can range from very large to almost nonexistent depending on the property and conditions. We then review the latest major developments in simulation algorithms and theory that have enabled the efficient inclusion of nuclear quantum effects in molecular simulations, permitting their combination with on-the-fly evaluation of the potential energy surface using electronic structure theory. Finally, we identify current challenges and future opportunities in the area.3

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Section: Isotope Fractionation As a Probe Of Nuclear Quantum Effectsmentioning

confidence: 79%

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

et al. 2016

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“…On 7 August, according to ground-based observations, the AOT value at a 500 nm wavelength was as high as 6.4 in Moscow and 5.9 in Moscow environs [190]; according to satellite-borne observations, AOT (at a 500 nm wavelength) reached a maximum of 4.86 [191]. The characteristic features of AOT distribution and atmospheric turbidity factor, depending on weather parameters, have been revealed [191,192], and weekly synchronization of AOT and meteorological parameters has been pointed out [193].…”

Section: Tropospheric Aerosol Cloud Condensation Nuclei Ice Nucleimentioning

confidence: 98%

“…Significant topic is related with modeling of potential effects of methane hydrates associated with climate warming and permafrost degradation [133,141,142,154,164,165,[169][170][171]. For long-term climate simulations and for adequate interpretation of paleoreconstructions it is necessary to develop corresponding ice sheet models [189][190][191].…”

Section: Climate Theory and Climate System Modelingmentioning

confidence: 99%

Russian National Report: Meteorology and Atmospheric Sciences

Мохов¹,

Krivolutsky²

2015

Geoinformatics Research Papers

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“…We used the assigned observed water lines to create a database of water monomer energy levels [53], which, in turn, has been used to create a set of energy levels used for fitting the PESs; this resulted in a steady improvement in the quality of the PES [16]. Note that a new activity synthesizing experimental water energy levels is currently under way [2,3], based on the MARVEL algorithm of Furtenbacher et al [54].…”

Section: Conventional Spectra Of the Water Monomermentioning

confidence: 99%

“…Owing to the importance of the spectroscopy of the water molecule and its isotopologues for applications [2,3], its spectra are very well studied experimentally and theoretically up to the blue end of the optical region [4]. Spectra in this region can be computed to spectroscopic accuracy (loosely defined as 'better than 1 cm −1 ') by a combination of ab initio and semi-empirical methods.…”

Section: Introductionmentioning

confidence: 99%

Global spectroscopy of the water monomer

Polyansky

Zobov

Mizus

et al. 2012

Phil. Trans. R. Soc. A.

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Given the large energy required for its electronic excitation, the most important properties of the water molecule are governed by its ground potential energy surface (PES). Novel experiments are now able to probe this surface over a very extended energy range, requiring new theoretical procedures for their interpretation. As part of this study, a new, accurate, global spectroscopic-quality PES and a new, accurate, global dipole moment surface are developed. They are used for the computation of the high-resolution spectrum of water up to the first dissociation limit and beyond as well as for the determination of Stark coefficients for high-lying states. The water PES has been determined by combined ab initio and semi-empirical studies. As a first step, a very accurate, global, ab initio PES was determined using the all-electron, internally contracted multi-reference configuration interaction technique together with a large Gaussian basis set. Scalar relativistic energy corrections are also determined in order to move the energy determinations close to the relativistic complete basis set full configuration interaction limit. The electronic energies were computed for a set of about 2500 geometries, covering carefully selected configurations from equilibrium up to dissociation. Nuclear motion computations using this PES reproduce the observed energy levels up to 39 000 cm −1 with an accuracy of better than 10 cm −1 . Line positions and widths of resonant states above dissociation show an agreement with experiment of about 50 cm −1 . An improved semi-empirical PES is produced by fitting the ab initio PES to accurate experimental data, resulting in greatly improved accuracy, with a maximum deviation of about 1 cm −1 for all vibrational band origins. Theoretical results based on this semi-empirical surface are compared with experimental data for energies starting at 27 000 cm −1 , going all the way up to dissociation at about 41 000 cm −1 and a few hundred wavenumbers beyond it.

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

Cited by 237 publications

References 214 publications

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

Russian National Report: Meteorology and Atmospheric Sciences

Global spectroscopy of the water monomer

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