The electronic structure of transition metal dihelide dications

Literature Information

Publication Date 2006-06-26
DOI 10.1039/B606467A
Impact Factor 3.676
Authors

David J. D. Wilson, Ellak I. von Nagy-Felsobuki


View Original

Abstract

Multi-reference configuration interaction (MRCI) calculations have been employed to characterize the low-lying states of first-row transition metal dihelide dications, He2TM2+ (TM = Sc–Cu). The most important state-ordering principles were determined to be the occupation of the 4s orbital and orientation of the occupied 3d orbital. The ground states of all species are predicted to be of D∞h symmetry arising from a 3dn+1 electronic configuration. For excited states with singly occupied 4s or doubly occupied 3dσ orbitals, bending to C2v symmetry typically lowers the energy and shortens the He–TM bond length. Coupled cluster singles and doubles with a perturbative treatment of triple excitations (CCSD(T)) results for ground state spectroscopic properties are in agreement with the MRCI predicted trends.

Related Literature

2D gel permeation chromatography (2D GPC) correlation studies of the growth process for perfluoro-octyltriethoxysilanepolymer aggregates

Kenichi Izawa, Toshiaki Ogasawara, Hideki Masuda, Hirofumi Okabayashi, Charmian J. O'Connor, Isao Noda

2002-02-13 Paper

DOI: 10.1039/B107556J

The influence of concentration-dependent diffusivities on wave stability

Marc R. Roussel, Jichang Wang

2002-03-14 Paper

DOI: 10.1039/B109310J

The effect of flexibility on the phase diagram of simple molecular models

Carlos Vega, Carl McBride, Luis G. MacDowell

2002-01-08 Paper

DOI: 10.1039/B107988N

Energetics of a model NH–π interaction: the gas phase benzene–NH3 complex

Michel Mons, Iliana Dimicoli, Benjamin Tardivel, François Piuzzi, Valérie Brenner, Philippe Millié

2002-01-15 Paper

DOI: 10.1039/B108146M

Topological analysis of vapor–liquid equilibrium diagrams for distillation process design

Sergei Blagov, Hans Hasse

2002-02-15 Paper

DOI: 10.1039/B109541B

The equation of state of hard-spherocylinder fluid mixtures

Luís E. S. de Souza, Sylvio Canuto

2002-01-08 Paper

DOI: 10.1039/B109010K

Nanostructuring of a sodium dodecyl sulfate-covered Au(111) electrode

Marc Petri, Dieter M. Kolb

2002-02-22 Paper

DOI: 10.1039/B110142K

Predissociation dynamics in the A 3Π state of PH: An experimental and ab initio investigation

James A. J. Fitzpatrick, Oleg V. Chekhlov, David R. Morgan, Robert W. Burrows, Colin M. Western

2002-02-27 Paper

DOI: 10.1039/B111198C

You might also like

Compound Q&A

What regulatory guidelines apply to 6-Bromo-2-methylimidazo[1,2-a]pyrimidine (CAS: 1111638-05-1)?

6-Bromo-2-methylimidazo[1,2-a]pyrimidine (CAS: 1111638-05-1) falls under various...

1111638-05-16-Bromo-2-methylimid...
Compound Q&A

Are there alternatives to 1-Pyrrolidineethanol, β-methyl-α-phenyl-, (αS,βR) (CAS: 123620-80-4) in synthesis?

While there are no direct alternatives, similar compounds like 1-Pyrrolidineetha...

123620-80-41-Pyrrolidineethanol...
Compound Q&A

Is 4-Methyl-2,6-bis(2-methyl-2-propanyl)phenyl methylcarbamate (CAS: 1918-11-2) safe?

4-Methyl-2,6-bis(2-methyl-2-propanyl)phenyl methylcarbamate (CAS: 1918-11-2) is ...

1918-11-24-Methyl-2,6-bis(2-m...
Compound Q&A

How should 2-(3-Bromo-4-fluorophenyl)-1,3-dioxolane (CAS: 77771-04-1) be stored?

2-(3-Bromo-4-fluorophenyl)-1,3-dioxolane (CAS: 77771-04-1) should be stored in a...

77771-04-12-(3-Bromo-4-fluorop...
Compound Q&A

What are the physical and chemical properties of 4,5,6,7-Tetrahydro-1H-indazole hydrochloride (CAS: 18161-11-0)?

4,5,6,7-Tetrahydro-1H-indazole hydrochloride is a white crystalline solid with a...

18161-11-04,5,6,7-Tetrahydro-1...
Compound Q&A

What is (2R)-1-Methoxy-3-phenyl-2-propanamine (CAS: 59919-07-2)?

(2R)-1-Methoxy-3-phenyl-2-propanamine is a chiral organic compound with the CAS ...

59919-07-2(2R)-1-Methoxy-3-phe...
Compound Q&A

What industries use Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate (CAS: 56649-47-9)?

Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate is used in various industries...

56649-47-9Ethyl 1-(1-phenyleth...
Compound Q&A

What regulatory guidelines apply to 4-[(1E,3S)-1-(4-Hydroxyphenyl)-1,4-pentadien-3-yl]phenol (CAS: 17676-24-3)?

4-[(1E,3S)-1-(4-Hydroxyphenyl)-1,4-pentadien-3-yl]phenol (CAS: 17676-24-3) falls...

17676-24-34-[(1E,3S)-1-(4-Hydr...
Compound Q&A

What industries use (S)-3-Amino-5-phenylpentanoic acid hydrochloride (CAS: 331846-97-0)?

(S)-3-Amino-5-phenylpentanoic acid hydrochloride is primarily used in the pharma...

331846-97-0(S)-3-Amino-5-phenyl...
Compound Q&A

How is 7-methoxy-1-benzothiophene-2-carboxylic acid (CAS: 88791-07-5) typically synthesized?

7-Methoxy-1-benzothiophene-2-carboxylic acid is typically synthesized by reactin...

88791-07-57-methoxy-1-benzothi...

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.