Literature DB >> 21663337

Communication: determination of the bond dissociation energy (D0) of the water dimer, (H2O)2, by velocity map imaging.

Blithe E Rocher-Casterline1, Lee C Ch'ng, Andrew K Mollner, Hanna Reisler.   

Abstract

The bond dissociation energy (D(0)) of the water dimer is determined by using state-to-state vibrational predissociation measurements following excitation of the bound OH stretch fundamental of the donor unit of the dimer. Velocity map imaging and resonance-enhanced multiphoton ionization (REMPI) are used to determine pair-correlated product velocity and translational energy distributions. H(2)O fragments are detected in the ground vibrational (000) and the first excited bending (010) states by 2 + 1 REMPI via the C̃ (1)B(1) (000) ← X̃ (1)A(1) (000 and 010) transitions. The fragments' velocity and center-of-mass translational energy distributions are determined from images of selected rovibrational levels of H(2)O. An accurate value for D(0) is obtained by fitting both the structure in the images and the maximum velocity of the fragments. This value, D(0) = 1105 ± 10 cm(-1) (13.2 ± 0.12 kJ/mol), is in excellent agreement with the recent theoretical value of D(0) = 1103 ± 4 cm(-1) (13.2 ± 0.05 kJ∕mol) suggested as a benchmark by Shank et al. [J. Chem. Phys. 130, 144314 (2009)].
© 2011 American Institute of Physics

Entities:  

Year:  2011        PMID: 21663337     DOI: 10.1063/1.3598339

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  6 in total

1.  Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional.

Authors:  Jianwei Sun; Richard C Remsing; Yubo Zhang; Zhaoru Sun; Adrienn Ruzsinszky; Haowei Peng; Zenghui Yang; Arpita Paul; Umesh Waghmare; Xifan Wu; Michael L Klein; John P Perdew
Journal:  Nat Chem       Date:  2016-06-13       Impact factor: 24.427

2.  Molecular orbital analysis of the hydrogen bonded water dimer.

Authors:  Bo Wang; Wanrun Jiang; Xin Dai; Yang Gao; Zhigang Wang; Rui-Qin Zhang
Journal:  Sci Rep       Date:  2016-02-24       Impact factor: 4.379

3.  Estimating Strengths of Individual Hydrogen Bonds in RNA Base Pairs: Toward a Consensus between Different Computational Approaches.

Authors:  Antarip Halder; Dhruv Data; Preethi P Seelam; Dhananjay Bhattacharyya; Abhijit Mitra
Journal:  ACS Omega       Date:  2019-04-23

4.  Water: new aspect of hydrogen bonding in the solid state.

Authors:  Milan R Milovanović; Ivana M Stanković; Jelena M Živković; Dragan B Ninković; Michael B Hall; Snežana D Zarić
Journal:  IUCrJ       Date:  2022-08-05       Impact factor: 5.588

5.  Microhydration of PAH+ cations: evolution of hydration network in naphthalene+-(H2O) n clusters (n ≤ 5).

Authors:  Kuntal Chatterjee; Otto Dopfer
Journal:  Chem Sci       Date:  2018-01-24       Impact factor: 9.825

6.  Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study.

Authors:  Ahmet Altun; Frank Neese; Giovanni Bistoni
Journal:  Beilstein J Org Chem       Date:  2018-04-25       Impact factor: 2.883

  6 in total

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