Electronic structure and time-dependent description of rotational predissociation of LiH
Literature Information
P. Jasik, J. E. Sienkiewicz, J. Domsta, N. E. Henriksen
The adiabatic potential energy curves of the 1Σ+ and 1Π states of the LiH molecule were calculated. They correlate asymptotically to atomic states, such as 2s + 1s, 2p + 1s, 3s + 1s, 3p + 1s, 3d + 1s, 4s + 1s, 4p + 1s and 4d + 1s. A very good agreement was found between our calculated spectroscopic parameters and the experimental ones. The dynamics of the rotational predissociation process of the 11Π state were studied by solving the time-dependent Schrödinger equation. The classical experiment of Velasco [Can. J. Phys., 1957, 35, 1204] on dissociation in the 11Π state is explained for the first time in detail.
Related Literature
Towards multielectron photocatalysis: a porphyrin array for lateral hole transfer and capture on a metal oxide surface
Bradley J. Brennan, Alec C. Durrell, Matthieu Koepf, Robert H. Crabtree, Gary W. Brudvig
DOI: 10.1039/C5CP01683E
Tunable electronic properties in the van der Waals heterostructure of germanene/germanane
Run-wu Zhang, Chang-wen Zhang, Wei-xiao Ji, Feng Li, Miao-juan Ren, Ping Li, Min Yuan, Pei-ji Wang
DOI: 10.1039/C5CP00875A
A quantum biochemistry investigation of willardiine partial agonism in AMPA receptors
José X. Lima Neto, Umberto L. Fulco, Eudenilson L. Albuquerque, Gilberto Corso, Eveline M. Bezerra, Ewerton W. S. Caetano, Roner F. da Costa, Valder N. Freire
DOI: 10.1039/C4CP05630B
A systematic study of metal-supported boron nitride materials for the oxygen reduction reaction
Ralph Koitz
DOI: 10.1039/C5CP01384D
Tuning the optical, electrical and magnetic properties of Ba0.5Sr0.5TixM1−xO3 (BST) nanopowders
Mohamed Mohamed Rashad, Abd El-Hakim Taha Kandil, Mikhael Bechelany
DOI: 10.1039/C5CP00319A
The electronic states of a double carbon vacancy defect in pyrene: a model study for graphene
Francisco B. C. Machado
DOI: 10.1039/C4CP05751A
First-principles investigation of novel polymorphs of Mg2C
Changzeng Fan, Jian Li
DOI: 10.1039/C5CP00001G
In silico prediction of MOFs with high deliverable capacity or internal surface area
Yi Bao, Richard L. Martin, Maciej Haranczyk
DOI: 10.1039/C5CP00002E
Influence of the interface in quantum corrections on the low-temperature resistance of La2/3Sr1/3MnO3 trilayer masking thin films
Yuan Jin, Xiao-Peng Cui, Wei-Hua Han, Shi-Xun Cao, Yu-Ze Gao, Jin-Cang Zhang
DOI: 10.1039/C5CP00842E
You might also like
How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?
Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...
How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?
N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...
What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?
The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...
How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?
Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...
What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?
2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...
What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?
1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...
Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?
Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...
What precautions should be taken when handling 1-((2R,3R,4R,5R)-5-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxy-3-methoxytetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione (CAS: 153631-19-7)?
Proper personal protective equipment (PPE) must be worn when handling this compo...
What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?
When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...
Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?
Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...
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.











![[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid structure [(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid structure](https://static.chemtradehub.com/structs/509/50918-26-8-4ce8.webp)
![2-Methyl-2-propanyl {3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxetanyl}carbamate structure 2-Methyl-2-propanyl {3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxetanyl}carbamate structure](https://static.chemtradehub.com/structs/127/1279090-25-3-1b84.webp)

