Ab initio and diffusion Monte Carlo study of uracil–water, thymine–water, cytosine–water, and cytosine–(water)2
Literature Information
Tanja van Mourik, David M. Benoit, Sarah L. Price, David C. Clary
Optimized geometries, potential well depths, and harmonic zero-point energies of the uracil–water, thymine–water, cytosine–water, and cytosine–(water)2 weakly-bound molecules are computed using second-order Møller–Plesset perturbation theory and an interaction-optimized, singly-polarized double zeta basis set (DZPi). At the optimized geometries of the base–water structures, single point calculations are carried out using the slightly larger ESPB basis set, which is a singly-polarized ‘‘extended s ’’ basis set, containing a set of (s,p) bond functions at the midpoint of each hydrogen bond. All structures are also optimized with a simple intermolecular potential model, consisting of a Lennard–Jones repulsion–dispersion term and a point-charge model for the electrostatic interaction. The ab initio energies are used to assess the realism of the model potential for computing structures and frequencies within the harmonic approximation. The weakness of the harmonic approximation for these weakly bound complexes was assessed by using this potential in rigid-body diffusion Monte Carlo simulations to obtain the anharmonic zero-point energies and vibrationally averaged geometries of the molecular systems investigated. It is found that, although the anharmonicity correction to the zero-point energy is fairly small, the intermolecular bonds are significantly affected by vibrational averaging.
Recommended Journals
Related Literature
Microwave-gated dynamic nuclear polarization
Aurélien Bornet, Arthur Pinon, Lyndon Emsley
DOI: 10.1039/C6CP05587G
Trapped in the coordination sphere: nitrate ion transfer driven by the cerium(iii/iv) redox couple
Ross J. Ellis, Mrinal K. Bera, Benjamin Reinhart, Mark R. Antonio
DOI: 10.1039/C6CP06528G
Giant spin–orbit effects on 1H and 13C NMR shifts for uranium(vi) complexes revisited: role of the exchange–correlation response kernel, bonding analyses, and new predictions
Anja H. Greif, Peter Hrobárik, Jochen Autschbach, Martin Kaupp
DOI: 10.1039/C6CP06129J
Tunability of the two-dimensional electron gas at the LaAlO3/SrTiO3 interface by strain-induced ferroelectricity
Wissam A. Saidi
DOI: 10.1039/C6CP04769F
Self-wrinkling polyelectrolyte multilayers: construction, smoothing and the underlying mechanism
Xia-chao Chen, Ke-feng Ren, Jia-yan Chen, Jing Wang, He Zhang, Jian Ji
DOI: 10.1039/C6CP05419F
Strong shear-driven large scale formation of hybrid shish-kebab in carbon nanofiber reinforced polyethylene composites during the melt second flow
Xiao-Chao Xia, Wei Yang, Zheng-Ying Liu, Rui-Yan Zhang, Dan-Dan Xie, Ming-Bo Yang
DOI: 10.1039/C6CP04901J
Low temperature excitonic spectroscopy and dynamics as a probe of quality in hybrid perovskite thin films
Som Sarang, Hidetaka Ishihara, Yen-Chang Chen, Oliver Lin, Ajay Gopinathan, Vincent C. Tung, Sayantani Ghosh
DOI: 10.1039/C6CP02971J
Understanding the phase formation kinetics of nano-crystalline kesterite deposited on mesoscopic scaffolds via in situ multi-wavelength Raman-monitored annealing
Zhuoran Wang, Samir Elouatik, George P. Demopoulos
DOI: 10.1039/C6CP05759D
The role of relative rate constants in determining surface state phenomena at semiconductor–liquid interfaces
Asif Iqbal, Md. Sazzad Hossain, Kirk H. Bevan
DOI: 10.1039/C6CP04952D
Dynamic viscosity mapping of the oxidation of squalene aerosol particles
Athanasios Athanasiadis, Clare Fitzgerald, Nicholas M. Davidson, Chiara Giorio, Stanley W. Botchway, Andrew D. Ward, Markus Kalberer, Francis D. Pope, Marina K. Kuimova
DOI: 10.1039/C6CP05674A
You might also like
How is Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) typically synthesized?
Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) can be synth...
What regulatory guidelines apply to 5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2)?
5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2) is subject to various regula...
What are the physical and chemical properties of (1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid (CAS: 223418-73-3)?
(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid is a white...
How should waste containing Sulfocostunolide A (CAS: 1016983-51-9) be handled?
Waste containing Sulfocostunolide A (CAS: 1016983-51-9) should be handled with c...
What precautions should be taken when handling Murraxocin (CAS: 88478-44-8)?
When handling Murraxocin (CAS: 88478-44-8), ensure proper personal protective eq...
What are the physical and chemical properties of Formvar (CAS: 63148-64-1)?
Formvar (CAS: 63148-64-1) is an alkyd resin characterized by a high molecular we...
Is (S)-4-benzyl-2-((benzyloxy)methyl)morpholine (CAS: 205242-66-6) safe?
(S)-4-benzyl-2-((benzyloxy)methyl)morpholine is generally safe when handled with...
What industries use Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3)?
Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3) is p...
Is 2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) safe?
2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) is generally con...
How is 3-(4-Bromophenyl)-2-methylpropanoic acid (CAS: 66735-01-1) typically synthesized?
3-(4-Bromophenyl)-2-methylpropanoic acid is synthesized through a multi-step pro...
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.













![4-[(1-Methyl-1H-pyrrol-2-yl)methylene]-1,3(2H,4H)-isoquinolinedione structure 4-[(1-Methyl-1H-pyrrol-2-yl)methylene]-1,3(2H,4H)-isoquinolinedione structure](https://static.chemtradehub.com/structs/110/1104546-89-5-a600.webp)
