Fine structure and radiative lifetime of the low-lying triplet states of the helium excimer

Literature Information

Publication Date 2003-04-23
DOI 10.1039/B301206A
Impact Factor 3.676
Authors


View Original

Abstract

The fine structure λ constants are determined as a function of inter-nuclear separation, r, for the low-lying triplet states, a3Σu+ and c3Σ+g, in the helium dimer. To our knowledge, this is the first reported ab initio prediction of λversusr for the c3Σ+g state. The second-order spin–orbit contributions to the λ are found to be negligible, in agreement with previous studies, leaving λ determined only the vibrationally averaged spin–spin contribution in this study. The λ constants are predicted to be negative in the binding region around re, in agreement with experiment, and show small positive maxima at large r (near the dissociation limit). The calculated λ constant for the a3Σ+u state is λ = −0.0448 cm−1, which is 22% larger (in absolute value) than the experimental value of −0.0367 cm−1. Comparison with previous ab initio calculations for the a3Σ+u state indicates more accurate internuclear distance dependence of the spin splitting constant and better convergence to the λ constant for Be(3P), which is the united atom limit. The electric dipole transition moments for the spin-forbidden transitions a3Σ+u → X1Σ+g and 13Πu → X1Σ+g are calculated by the quadratic response method, taking into account spin–orbit coupling. For the a → X transition a good agreement with previous calculations is obtained.

Related Literature

Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: computing infrastructure and collective properties

Tamara Husch, Nusret Duygu Yilmazer, Andrea Balducci, Martin Korth

2014-12-10 Paper

DOI: 10.1039/C4CP04338C

Electrochemical oxidation stability of anions for modern battery electrolytes: a CBS and DFT study

Erlendur Jónsson, Patrik Johansson

2015-01-05 Paper

DOI: 10.1039/C4CP04592K

Magnetic and microwave absorption properties of self-assemblies composed of core–shell cobalt–cobalt oxide nanocrystals

Zhongzhu Wang, Hong Bi, Peihong Wang, Min Wang, Zhiwei Liu, Lei shen, Xiansong Liu

2014-12-11 Paper

DOI: 10.1039/C4CP04985C

The adsorption of a mixture of particles with non-additive interactions: a Monte Carlo study

O. A. Pinto, P. M. Pasinetti, A. J. Ramirez-Pastor, F. D. Nieto

2014-12-16 Paper

DOI: 10.1039/C4CP04428B

Effect of the borax mass and pre-spray medium temperature on droplet size and velocity vector distributions of intermittently sprayed starchy solutions

Muhammad Yasin Naz, Shaharin Anwar Sulaiman, Bambang Ariwahjoedi

2014-12-18 Paper

DOI: 10.1039/C4CP04378B

Review of one-dimensional and two-dimensional nanostructured materials for hydrogen generation

Veluru Jagadeesh Babu, Sesha Vempati, Seeram Ramakrishna

2014-11-28 Perspective

DOI: 10.1039/C4CP04245J

Carbon nanoscroll from C4H/C4F-type graphene superlattice: MD and MM simulation insights

Yehan Tao, Xiaofang Li, Tiantian Wu, Yakang Jin, Zhongyang Zhang

2014-12-04 Paper

DOI: 10.1039/C4CP04102J

You might also like

Compound Q&A

What precautions should be taken when handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3)?

When handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3), it ...

79206-94-34-(2-Furylmethyl)thi...
Compound Q&A

What precautions should be taken when handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9)?

When handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9), it...

71320-77-94-Chloro-N-[2-(4-mor...
Compound Q&A

How should waste containing 2-[2-(2-Methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CAS: 62921-74-8) be handled?

Waste containing this compound (CAS: 62921-74-8) should be handled according to ...

62921-74-82-[2-(2-Methoxyethox...
Compound Q&A

How should waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate be handled?

Waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate should be collected i...

40056-18-6(S)-Methyl 2-amino-3...
166882-70-85-({4-[(2S,4R)-4-Hyd...
Compound Q&A

Are there alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid (CAS: 7312-27-8) in synthesis?

There are several alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid in syn...

7312-27-8(2E)-3-(3,4-Dichloro...
Compound Q&A

How should Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84-9) be stored?

Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84...

925437-84-9Ethyl 6-(2-nitrophen...
Compound Q&A

How should waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) be handled?

Waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) should be coll...

18453-07-12-(1,3-Thiazol-2-yl)...
Compound Q&A

How is Methyl 5-iodo-2-methylbenzoate (CAS: 103440-54-6) typically synthesized?

Methyl 5-iodo-2-methylbenzoate can be synthesized through the iodination of meth...

103440-54-6Methyl 5-iodo-2-meth...
Compound Q&A

How is 5-Chloro[1,2,4]triazolo[1,5-a]pyridine (CAS: 1427399-34-5) typically synthesized?

5-Chloro[1,2,4]triazolo[1,5-a]pyridine is commonly synthesized via the condensat...

1427399-34-55-Chloro[1,2,4]triaz...

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.