The vibrational spectrum of (H2O)2: comparison between anharmonic ab initio calculations and neon matrix infrared data between 9000 and 90 cm−1

Bouteiller, Y.; Perchard, J. P.

doi:10.1016/j.chemphys.2004.06.028

Cited by 111 publications

(85 citation statements)

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“…As reported in our previous publications [7][8][9], the dimer absorptions are characterized by bandwidths narrower than those of larger aggregates and, in the concentration range used in this work, by weak intensity increase (Ne, Ar) or marked decrease (N 2 ) upon annealing at 12 (Ne), 37 (Ar) and 30 K (N 2 ).…”

Section: Resultsmentioning

confidence: 79%

“…Complementary experiments were carried out in the conditions reported in [9], with increase in the deposition duration leading to a better signal to noise ratio. Briefly, we used a conventional Closed-cycle helium cryostat (Cryomech PT-405).…”

Section: Methodsmentioning

confidence: 99%

“…On the other hand the frequencies of two ST's of P 3 are calculated close (within 6 cm À1 ) to that of combinations: (m 2 PA + m 1 PD) M As shown below, careful reexamination of previously analyzed near infrared spectra of water dimer trapped in N 2 [7], Ar [8] and Ne [9] suggests that unassigned bands of weak intensity, and also the existence of doublets assigned to PA or PD combinations could 0301-0104/$ -see front matter Ó 2011 Elsevier B.V. All rights reserved. doi:10.1016/j.chemphys.2011.02.002 be due to ST's.…”

Section: Introductionmentioning

confidence: 99%

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Identification of two quanta simultaneous vibrational transitions in the dimer water trapped in inert matrices

2011

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Section: Resultsmentioning

confidence: 79%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Identification of two quanta simultaneous vibrational transitions in the dimer water trapped in inert matrices

2011

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“…Overtone spectra of water and its polymers in the near-infrared region have also been recorded in various matrices [11,12]. In a nitrogen matrix, Perchard found three IR features assignable to water dimer overtone modes [9,10].…”

Section: Matrix Isolation Spectroscopymentioning

confidence: 99%

The water dimer I: Experimental characterization

Mukhopadhyay

Cole

Saykally

2015

Chemical Physics Letters

132

127

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a b s t r a c tAs the archetype of water hydrogen bonding, the water dimer has been studied extensively by both theory and experiment for nearly seven decades. In this article, we present a detailed chronological review of the experimental dimer studies and the insights into the complex nature of water and hydrogen bonding gained from them. A subsequent letter will review the corresponding theoretical advances.

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“…For comparison, we included the frequencies of these six modes calculated using HCAO and VPT2 methods from Kjaergaard et al [18], as well as experimental values from matrix isolation and jet-cooled studies [41,51,52]. The coupled-monomer method seems to give reasonable results for the acceptor and donor bending modes, as well as the symmetric and asymmetric stretching modes on the acceptor and the free OH stretch on the donor.…”

Section: Resultsmentioning

confidence: 99%

An adiabatic model for calculating overtone spectra of dimers such as (H ₂ O) ₂

Tennyson

Barber

Kelly

2012

Phil. Trans. R. Soc. A.

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The near-infrared and visible wavelength spectrum of the water dimer is considered to be the major contributor to the so-called water continuum at these wavelengths. However, theoretical models of this spectrum require the simultaneous treatment of both monomer and dimer excitations. A model for treating this problem is proposed which is based upon a Franck-Condon-like separation between the monomer and dimer vibrational motions. In this model, one of the monomers is treated as the chromophore and its absorption is assumed to be given by its, possibly perturbed, vibrational band intensity. The main computational issue is the treatment of separate monomer and dimer motions. Various approaches for obtaining dimer vibration-rotation tunnelling spectra that allow for monomer motion are explored. These approaches include ways of treating the adiabatic separation of dimer vibrational modes from monomer vibrational modes. We classify the adiabatic separation methods under four main approaches: namely fixed-geometry, freemonomer, perturbed-monomer and coupled-monomer methods. The latter being the most computationally expensive as the monomer wave functions are dependent on the dimer coordinates. For each of these approaches, expectation values over the full potential are calculated for the given monomer vibrational wave functions. Various full (named VAP 2pD in the text) and partial (VAP (+p)D) averaging techniques are outlined to calculate the vibrationally averaged, monomer state-dependent, dimer interaction potentials. The computational costs associated with application of these techniques to the water dimer are estimated and the prospects for full calculations based on this approach are assessed.

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The vibrational spectrum of (H2O)2: comparison between anharmonic ab initio calculations and neon matrix infrared data between 9000 and 90 cm−1

Cited by 111 publications

References 42 publications

Identification of two quanta simultaneous vibrational transitions in the dimer water trapped in inert matrices

Identification of two quanta simultaneous vibrational transitions in the dimer water trapped in inert matrices

The water dimer I: Experimental characterization

An adiabatic model for calculating overtone spectra of dimers such as (H ₂ O) ₂

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The vibrational spectrum of (H2O)2: comparison between anharmonic ab initio calculations and neon matrix infrared data between 9000 and 90 cm−1

Cited by 111 publications

References 42 publications

Identification of two quanta simultaneous vibrational transitions in the dimer water trapped in inert matrices

Identification of two quanta simultaneous vibrational transitions in the dimer water trapped in inert matrices

The water dimer I: Experimental characterization

An adiabatic model for calculating overtone spectra of dimers such as (H 2 O) 2

Contact Info

Product

Resources

About

An adiabatic model for calculating overtone spectra of dimers such as (H ₂ O) ₂