An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in relaxed 1–4-mode subspaces

Literature Information

Publication Date 2016-08-15
DOI 10.1039/C6CP03073D
Impact Factor 3.676
Authors

Chen Qu, Joel M. Bowman


View Original

Abstract

We report a full-dimensional, permutationally invariant potential energy surface (PES) for the cyclic formic acid dimer. This PES is a least-squares fit to 13475 CCSD(T)-F12a/haTZ (VTZ for H and aVTZ for C and O) energies. The energy-weighted, root-mean-square fitting error is 11 cm−1 and the barrier for the double-proton transfer on the PES is 2848 cm−1, in good agreement with the directly-calculated ab initio value of 2853 cm−1. The zero-point vibrational energy of 15 337 ± 7 cm−1 is obtained from diffusion Monte Carlo calculations. Energies of fundamentals of fifteen modes are calculated using the vibrational self-consistent field and virtual-state configuration interaction method. The ground-state tunneling splitting is computed using a reduced-dimensional Hamiltonian with relaxed potentials. The highest-level, four-mode coupled calculation gives a tunneling splitting of 0.037 cm−1, which is roughly twice the experimental value. The tunneling splittings of (DCOOH)2 and (DCOOD)2 from one to three mode calculations are, as expected, smaller than that for (HCOOH)2 and consistent with experiment.

Related Literature

Charge photogeneration in polythiophene–perylene diimide blend films

Safa Shoaee, Zesheng An, Xuan Zhang, Stephen Barlow, Seth R. Marder, Warren Duffy, James R. Durrant

2009-07-29 Communication

DOI: 10.1039/B909071A

Green molecular transformation by a B12–TiO2 hybrid catalyst as an alternative to tributyltin hydride

Hisashi Shimakoshi, Makoto Abiru, Shin-ichiro Izumi, Yoshio Hisaeda

2009-09-09 Communication

DOI: 10.1039/B913255D

Gelation, functionalization, and solution behaviors of nanodiamonds with ionic liquids

Cho-Long Park, Ah Young Jee, Minyung Lee, Sang-gi Lee

2009-08-21 Communication

DOI: 10.1039/B910836J

A time-course transcriptome analysis of Escherichia coli with direct electrochemistry behavior in microbial fuelcells

Hua Ling, Aram Kang, Matthew Wook Chang

2009-09-15 Communication

DOI: 10.1039/B912003C

Efficient synthesis of dendrimersvia a thiol–yne and esterification process and their potential application in the delivery of platinum anti-cancer drugs

Gaojian Chen, Jatin Kumar, Andrew Gregory, Martina H. Stenzel

2009-09-04 Communication

DOI: 10.1039/B910340F

Polythiophene derivatives by step-growth polymerizationvia photoinduced electron transfer reactions

Binnur Aydogan, Ali Senol Gundogan, Turan Ozturk, Yusuf Yagci

2009-09-07 Communication

DOI: 10.1039/B914953H

Large H2 storage capacity of a new polyhedron-based metal–organic framework with high thermal and hygroscopic stability

Seunghee Hong, Minhak Oh, Mira Park, Ji Woong Yoon, Jong-San Chang, Myoung Soo Lah

2009-07-24 Communication

DOI: 10.1039/B909250A

Redox responsive supramolecular amphiphiles based on reversible charge transfer interactions

Chao Wang, Yinsheng Guo, Yapei Wang, Huaping Xu, Xi Zhang

2009-08-13 Communication

DOI: 10.1039/B912502G

You might also like

Compound Q&A

What precautions should be taken when handling lithium chloride hydrate (1:1:1) (CAS: 16712-20-2)?

When handling lithium chloride hydrate (1:1:1) (CAS: 16712-20-2), it is importan...

16712-20-2Lithium chloride hyd...
Compound Q&A

Is 4-(4H-1,2,4-Triazol-4-yl)piperidine (CAS: 690261-92-8) safe?

4-(4H-1,2,4-Triazol-4-yl)piperidine is generally considered safe for use in phar...

690261-92-84-(4H-1,2,4-Triazol-...
Compound Q&A

How should waste containing 1,3-Thiazole-2-carboxamide (CAS: 16733-85-0) be handled?

Waste containing 1,3-Thiazole-2-carboxamide (CAS: 16733-85-0) should be collecte...

16733-85-01,3-Thiazole-2-carbo...
Compound Q&A

What regulatory guidelines apply to 5-(Difluoromethyl)-2-fluorobenzonitrile (CAS: 934175-58-3)?

5-(Difluoromethyl)-2-fluorobenzonitrile (CAS: 934175-58-3) is subject to regulat...

934175-58-35-(Difluoromethyl)-2...
Compound Q&A

How is Methyl 3-acetamido-2-thiophenecarboxylate (CAS: 22288-79-5) typically synthesized?

Methyl 3-acetamido-2-thiophenecarboxylate can be synthesized by the reaction of ...

22288-79-5Methyl 3-acetamido-2...
Compound Q&A

What is 4-Isoquinolinecarbonitrile (CAS: 34846-65-6)?

4-Isoquinolinecarbonitrile is a chemical compound with the CAS number 34846-65-6...

34846-65-64-Isoquinolinecarbon...
Compound Q&A

How should Methyl 1H-1,2,3-triazole-4-carboxylate (CAS: 877309-59-6) be stored?

Store Methyl 1H-1,2,3-triazole-4-carboxylate (CAS: 877309-59-6) in a cool, dry p...

877309-59-6Methyl 1H-1,2,3-tria...
Compound Q&A

What regulatory guidelines apply to 6-Bromo[1,3]thiazolo[5,4-b]pyridin-2-amine (CAS: 1160791-13-8)?

6-Bromo[1,3]thiazolo[5,4-b]pyridin-2-amine (CAS: 1160791-13-8) is subject to the...

1160791-13-86-Bromo[1,3]thiazolo...
Compound Q&A

Is (2S,3S)-2-Ammonio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate (CAS: 23651-95-8) safe?

(2S,3S)-2-Ammonio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate (CAS: 23651-95-8) ...

23651-95-8(2S,3S)-2-Ammonio-3-...
Compound Q&A

What are the physical and chemical properties of 7-bromo-3-methyl-3,4-dihydroquinazolin-4-one (CAS: 1293987-84-4)?

7-Bromo-3-methyl-3,4-dihydroquinazolin-4-one is a solid with a crystalline form....

1293987-84-47-bromo-3-methyl-3,4...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.