Temperature dependence of the ultrafast vibrational echo spectroscopy of OD modes in liquid water from first principles simulations
Literature Information
Deepak Ojha, Amalendu Chandra
The rate of vibrational spectral diffusion of OD/OH stretch modes of water is known to be interconnected with the hydrogen bond rearrangement dynamics in aqueous media as found in several recent experiments and molecular simulations. In the present study, the temperature dependence of vibrational spectral diffusion of OD stretch modes in liquid water is investigated from first principles by using the method of ab initio molecular dynamics. Kinetic rates obtained from the frequency time correlation function (FTCF), the slope of the 3-pulse photon echo (S3PE) and local structure correlation functions are used in the Arrhenius equation to determine the energy barrier for hydrogen bond rearrangement in liquid water. The slope of the 3-pulse photon echo is determined within the cumulant and Condon approximations. Although the trend found at the low temperature is slightly non-Arrhenius, the barrier for hydrogen bond rearrangement is found to be around 4.2 kcal mol−1 from all the metrics considered here. It is in good agreement with the hydrogen bond energy determined from different experiments and theoretical studies. Based on the findings, a strong correlation between the vibrational spectral diffusion timescale and hydrogen bond dynamics is identified, which gets even more pronounced at low temperatures. Spatio-temporal correlations between frequency fluctuations and the local hydrogen bond network are also explored.
Related Literature
Manipulating the crystal plane angle within the primary particle arrangement for the radial ordered structure in a Ni-rich cathode
Ting Chen, Chuyao Wen, Chen Wu, Lang Qiu, Zhenguo Wu, Jiayang Li, Yanfang Zhu, Haoyu Li, Qingquan Kong, Yang Song, Fang Wan, Mingzhe Chen, Ismael Saadoune, Benhe Zhong, Shixue Dou, Yao Xiao
DOI: 10.1039/D3SC05461F
Endogenous metal-ion dynamic nuclear polarization for NMR signal enhancement in metal organic frameworks
Ilia B. Moroz, Yishay Feldman, Raanan Carmieli, Xinyu Liu, Michal Leskes
DOI: 10.1039/D3SC03456A
Group 13 ion coordination to pyridyl breaks the reduction potential vs. hydricity scaling relationship for dihydropyridinates
Leo W. T. Parsons, James C. Fettinger, Louise A. Berben
DOI: 10.1039/D3SC03806H
Triplet dynamic nuclear polarization of pyruvate via supramolecular chemistry
Tomoyuki Hamachi, Koki Nishimura, Keita Sakamoto, Yusuke Kawashima, Hironori Kouno, Shunsuke Sato
DOI: 10.1039/D3SC04123A
Supramolecular “baking powder”: a hexameric halogen-bonded phosphonium salt cage encapsulates and functionalises small-molecule carbonyl compounds
Hatem M. Titi, Yong Teoh
DOI: 10.1039/D2SC04615F
Exo-cage catalysis and initiation derived from photo-activating host–guest encapsulation
Rebecca L. Spicer, Helen M. O'Connor, Yael Ben-Tal, Hang Zhou, Patrick J. Boaler, Fraser C. Milne, Euan K. Brechin, Guy. C. Lloyd-Jones, Paul J. Lusby
DOI: 10.1039/D3SC04877B
Effects of altered backbone composition on the folding kinetics and mechanism of an ultrafast-folding protein
Jacqueline R. Santhouse, Jeremy M. G. Leung, Lillian T. Chong, W. Seth Horne
DOI: 10.1039/D3SC03976E
Photocatalytic ethane conversion on rutile TiO2(110): identifying the role of the ethyl radical
Fangliang Li, Yuemiao Lai, Yi Zeng, Xiao Chen, Tao Wang, Qing Guo
DOI: 10.1039/D3SC05623F
O–H bond activation of β,γ-unsaturated oximes via hydrogen atom transfer (HAT) and photoredox dual catalysis
Chen Zhu, Xiangyu Chen, Huifeng Yue, Tengfei Ji, Yiqiao Ma, Yuanyuan Cao, Rajesh Kancherla, Magnus Rueping
DOI: 10.1039/D3SC04410F
You might also like
What precautions should be taken when handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3)?
When handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3), it ...
What precautions should be taken when handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9)?
When handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9), it...
How should waste containing 2-[2-(2-Methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CAS: 62921-74-8) be handled?
Waste containing this compound (CAS: 62921-74-8) should be handled according to ...
How should waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate be handled?
Waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate should be collected i...
How is 5-({4-[(2S,4R)-4-Hydroxy-2-methyltetrahydro-2H-pyran-4-yl]-2-thienyl}sulfanyl)-1-methyl-1,3-dihydro-2H-indol-2-one (CAS: 166882-70-8) typically synthesized?
This compound can be synthesized using a multi-step process involving the conjug...
Are there alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid (CAS: 7312-27-8) in synthesis?
There are several alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid in syn...
How should Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84-9) be stored?
Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84...
How should waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) be handled?
Waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) should be coll...
How is Methyl 5-iodo-2-methylbenzoate (CAS: 103440-54-6) typically synthesized?
Methyl 5-iodo-2-methylbenzoate can be synthesized through the iodination of meth...
How is 5-Chloro[1,2,4]triazolo[1,5-a]pyridine (CAS: 1427399-34-5) typically synthesized?
5-Chloro[1,2,4]triazolo[1,5-a]pyridine is commonly synthesized via the condensat...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










![2,6-Di(thiophen-2-yl)dithieno[3,2-b:2',3'-d]thiophene structure 2,6-Di(thiophen-2-yl)dithieno[3,2-b:2',3'-d]thiophene structure](https://static.chemtradehub.com/structs/910/910788-24-8-5b70.webp)


