Nonadiabatic fragmentation of H2O+ and isotopomers. Wave packet propagation using ab initio wavefunctions
Literature Information
Jaime Suárez, L. Méndez, I. Rabadán
The fragmentation of the water cation from its 2B2 electronic state, allowing the participation of the 2B1, Ã 2A1 and 2B1 states in the process, is simulated using the extended capabilities of the collocation GridTDSE code to account for the nonadiabatic propagation of wave packets in several potential energy surfaces connected by nonadiabatic couplings. Molecular data are calculated ab initio. Two initial wave packets are considered to reproduce two different experiments. The isotopic effect in the fragmentation of D2O+ and HDO+ is also studied and the results show very good agreement with the experimental cleavage preference in the fragmentation of HDO+.
Recommended Journals

Journal of Peptide Science

Organic Process Research & Development

Current Opinion in Colloid & Interface Science

Journal of Saudi Chemical Society

Drug Discovery Today

Russian Journal of Coordination Chemistry

Crystallography Reports

Journal of Natural Medicines

Chemical Communications

Saudi Pharmaceutical Journal
Related Literature
Polyoxalates from biorenewable diols via Oxalate Metathesis Polymerization
John J. Garcia, Stephen A. Miller
DOI: 10.1039/C3PY01185B
A three-dimensional cross-linking supramolecular polymer stabilized by the cooperative dimerization of the viologen radical cation
Cen Zhou, Jia Tian, Ji-Liang Wang, Dan-Wei Zhang, Xin Zhao, Yi Liu, Zhan-Ting Li
DOI: 10.1039/C3PY01006F
Cationic polythiophenes as responsive DNA-binding polymers
Webster L. Santos, John B. Matson, Regina C. So
DOI: 10.1039/C3PY01069D
A biomimic pH-sensitive polymeric prodrug based on polycarbonate for intracellular drug delivery
Haibo Wang, Yin Wang, Yangjun Chen, Qiao Jin, Jian Ji
DOI: 10.1039/C3PY00861D
Multi-stimuli responsive polymers – the all-in-one talents
Florian D. Jochum, Patrick Theato
DOI: 10.1039/C3PY00880K
Preparation of a D–A polymer with disilanobithiophene as a new donor component and application to high-voltage bulk heterojunction polymer solar cells
Joji Ohshita, Makoto Nakashima, Daiki Tanaka, Yasushi Morihara, Hiroyuki Fueno, Kazuyoshi Tanaka
DOI: 10.1039/C3PY01157G
Soluble and stable alternating main-chain merocyanine copolymers through quantitative spiropyran–merocyanine conversion
Hartmut Komber, Stefan Müllers, Alexander Held, Michael Walter
DOI: 10.1039/C3PY00853C
Anomalous high photovoltages observed in shish kebab-like organic p–n junction nanostructures
Daniel L. Jacobs, Benjamin R. Bunes, Helin Huang, Xiaomei Yang, Ling Zang
DOI: 10.1039/C3PY01026K
Synergistic effects of hydrophobicity and gas barrier properties on the anticorrosion property of PMMA nanocomposite coatings embedded with graphene nanosheets
Kung-Chin Chang, Wei-Fu Ji, Mei-Chun Lai, You-Rong Hsiao, Chien-Hua Hsu, Tsao-Li Chuang, Yen Wei, Jui-Ming Yeh, Wei-Ren Liu
DOI: 10.1039/C3PY01178J
An “active” and self-switchable nanoreactor
Bo Peng, Xinhua Yuan, Maiyong Zhu, Songjun Li
DOI: 10.1039/C3PY01074K
You might also like
What are the main uses of 4-Nitrophenyl phosphate disodium salt hexahydrate (CAS: 333338-18-4)?
4-Nitrophenyl phosphate disodium salt hexahydrate is primarily used as a substra...
What are the main uses of 2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4)?
2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4) is widely ...
How should 2-Fluoro-4-biphenylcarboxylic acid (CAS: 137045-30-8) be stored?
2-Fluoro-4-biphenylcarboxylic acid should be stored in a cool, dry place at room...
What industries use Prednisolone-21-Carboxylic Acid (CAS: 61549-70-0)?
Prednisolone-21-Carboxylic Acid is primarily used in the pharmaceutical industry...
How should 4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) be stored?
4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) should be stored in a co...
What industries use 4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8)?
4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8) i...
What regulatory guidelines apply to dehydropachymic acid (CAS: 77012-31-8)?
Dehydropachymic acid (CAS: 77012-31-8) is regulated by various agencies. It fall...
What is the market or research trend for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic acid (CAS: 898561-66-5)?
The market and research trends for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic aci...
How should 1,10-Phenanthroline-2,9-dicarbaldehyde (CAS: 57709-62-3) be stored?
1,10-Phenanthroline-2,9-dicarbaldehyde should be stored in a cool, dry place awa...
How is 5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate (CAS: 113952-21-9) typically synthesized?
5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate can be synt...
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.
![S-[2,3-Bis(palmitoyloxy)propyl]-N-[(9H-fluoren-9-ylmethoxy)(hydroxy)methylene]cysteine structure S-[2,3-Bis(palmitoyloxy)propyl]-N-[(9H-fluoren-9-ylmethoxy)(hydroxy)methylene]cysteine structure](https://static.chemtradehub.com/structs/210/210532-98-2-f6a7.webp)


![(2E)-3-(3-Chlorophenyl)-N-{2-[4-(methylsulfonyl)-1-piperazinyl]-2-oxoethyl}acrylamide structure (2E)-3-(3-Chlorophenyl)-N-{2-[4-(methylsulfonyl)-1-piperazinyl]-2-oxoethyl}acrylamide structure](https://static.chemtradehub.com/structs/250/2505001-54-5-c1e9.webp)
