Fine structure and radiative lifetime of the low-lying triplet states of the helium excimer
Literature Information
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.
Recommended Journals
Related Literature
WO3/W:BiVO4/BiVO4 graded photoabsorber electrode for enhanced photoelectrocatalytic solar light driven water oxidation
Junghyun Choi, Pitchaimuthu Sudhagar, Joo Hyun Kim, Jiseok Kwon, Jeonghyun Kim, Chiaki Terashima, Akira Fujishima, Taeseup Song, Ungyu Paik
DOI: 10.1039/C6CP08199A
Combining the spin-separated exact two-component relativistic Hamiltonian with the equation-of-motion coupled-cluster method for the treatment of spin–orbit splittings of light and heavy elements
Zhanli Cao, Zhendong Li, Fan Wang, Wenjian Liu
DOI: 10.1039/C6CP07588F
The deactivation mechanism of Pb on the Ce/TiO2 catalyst for the selective catalytic reduction of NOx with NH3: TPD and DRIFT studies
DOI: 10.1039/C6CP07271B
Nanoparticle–nanoparticle vs. nanoparticle–substrate hot spot contributions to the SERS signal: studying Raman labelled monomers, dimers and trimers
Kamila Moor, Kristina Gudun, Zarina Yelemessova, Rostislav Bukasov
DOI: 10.1039/C6CP08254H
Vibrational frequencies and spectroscopic constants of three, stable noble gas molecules: NeCCH+, ArCCH+, and ArCN+
Carlie M. Novak, Ryan C. Fortenberry
DOI: 10.1039/C6CP08140A
Effects of the Hofmeister series of sodium salts on the solvent properties of water
L. A. Ferreira, V. N. Uversky, B. Y. Zaslavsky
DOI: 10.1039/C6CP08214A
Free-energy patterns in inclusion complexes: the relevance of non-included moieties in the stability constants
Tânia F. G. G. Cova, Sandra C. C. Nunes, Alberto A. C. C. Pais
DOI: 10.1039/C6CP08081B
Role of polar side chains in Li+ coordination and transport properties of polyoxetane-based polymer electrolytes
Ryansu Sai, Kazuhide Ueno, Kenta Fujii, Yohei Nakano, Naho Shigaki, Hiromori Tsutsumi
DOI: 10.1039/C6CP08386B
The role of OH− in the formation of highly selective gold nanowires at extreme pH: multi-fold enhancement in the rate of the catalytic reduction reaction by gold nanowires
Riham El Kurdi, Digambara Patra
DOI: 10.1039/C6CP08607A
The decomposition of benzenesulfonyl azide: a matrix isolation and computational study
Guohai Deng, Xuelin Dong, Qifan Liu, Dingqing Li, Hongmin Li, Qiao Sun, Xiaoqing Zeng
DOI: 10.1039/C6CP08125H
You might also like
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 ...
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...
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 ...
How should waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate be handled?
Waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate should be collected i...
How is 5-({4-[(2S,4R)-4-Hydroxy-2-methyltetrahydro-2H-pyran-4-yl]-2-thienyl}sulfanyl)-1-methyl-1,3-dihydro-2H-indol-2-one (CAS: 166882-70-8) typically synthesized?
This compound can be synthesized using a multi-step process involving the conjug...
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...
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...
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...
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...
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...
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.












![[4-(Heptyloxy)phenyl]boronic acid structure [4-(Heptyloxy)phenyl]boronic acid structure](https://static.chemtradehub.com/structs/136/136370-19-9-ad33.webp)

