Electronic structure and time-dependent description of rotational predissociation of LiH

Literature Information

Publication Date 2017-06-06
DOI 10.1039/C7CP02097J
Impact Factor 3.676
Authors

P. Jasik, J. E. Sienkiewicz, J. Domsta, N. E. Henriksen


View Original

Abstract

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

2015-04-16 Paper

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

2015-03-31 Paper

DOI: 10.1039/C5CP00875A

Contents list

Front/Back Matter

DOI: 10.1039/C5CP90071A

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

2015-04-13 Paper

DOI: 10.1039/C4CP05630B

Tuning the optical, electrical and magnetic properties of Ba0.5Sr0.5TixM1−xO3 (BST) nanopowders

Mohamed Mohamed Rashad, Abd El-Hakim Taha Kandil, Mikhael Bechelany

2015-03-31 Paper

DOI: 10.1039/C5CP00319A

The electronic states of a double carbon vacancy defect in pyrene: a model study for graphene

Francisco B. C. Machado

2015-04-13 Paper

DOI: 10.1039/C4CP05751A

First-principles investigation of novel polymorphs of Mg2C

Changzeng Fan, Jian Li

2015-04-10 Paper

DOI: 10.1039/C5CP00001G

In silico prediction of MOFs with high deliverable capacity or internal surface area

Yi Bao, Richard L. Martin, Maciej Haranczyk

2015-02-19 Paper

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

2015-04-09 Paper

DOI: 10.1039/C5CP00842E

You might also like

Compound Q&A

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...

898825-89-3N-Methoxy-N-methyl-1...
Compound Q&A

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...

1318338-47-4N-(4-Biphenylyl)dibe...
Compound Q&A

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...

1713-07-13-Acetamido-5-amino-...
Compound Q&A

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) ...

61820-03-9Benzyl 2-O-acetyl-3,...
Compound Q&A

What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?

2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...

438050-52-32-Ethylpiperazine di...
Compound Q&A

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...

119462-56-51,1'-[1,3-Phenyleneb...
Compound Q&A

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)...

1287217-79-15-Fluoro-2-(1-pyrrol...
Compound Q&A

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...

676371-00-96-Bromoimidazo[1,2-a...
Compound Q&A

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...

1049740-22-8(2S,4R)-4-(4-Nitrobe...

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 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.