Ground and excited electronic structure analysis of XM4 (X = N, P and M = Li, Na) and their anions
Literature Information
High-level coupled-cluster, electron propagator, and multi-reference ab initio methods are employed to study the ground and excited electronic states of the XM4 (X = N, P and M = Li, Na) series. All XM4 species bear lower ionization potentials and can be classified as superalkalis. In the ground state each possesses a diffuse electron in the periphery. This expanded electron cloud of tetrahedral NLi4, NNa4, and PNa4 molecules is spherical (similar to an s-orbital) and evenly distributed around the XM4+ core. The outer electron is promoted to higher-angular momentum p-, d-, 2s-type orbitals in excited states. Singly occupied molecular orbitals of excited PLi4 are deformed due to its lower C1 symmetry. The aug-cc-pVQZ basis set was found to describe the excited states of XM4 accurately and efficiently. The bound singlet and triplet electronic states of XM4− that possess two peripheral electrons are also analyzed.
Related Literature
Theoretical study on stabilities of multiple hydrogen bonded dimers
Wei Xu, Xi-Chen Li, Hongwei Tan, Guang-Ju Chen
DOI: 10.1039/B609278K
Polyelectrolytes in solutions with multivalent salt. Effects of flexibility and contour length
J. M. G. Sarraguça, A. A. C. C. Pais
DOI: 10.1039/B606087K
The heterogeneous kinetics of HOBr and HOCl on acidified sea salt and model aerosol at 40–90% relative humidity and ambient temperature
Pascal Pratte, Michel J. Rossi
DOI: 10.1039/B604321F
Time-resolved photoelectron and photoion fragmentation spectroscopy study of 9-methyladenine and its hydrates: a contribution to the understanding of the ultrafast radiationless decay of excited DNA bases
Clélia Canuel, Mohamed Elhanine, Michel Mons, François Piuzzi, Benjamin Tardivel, Iliana Dimicoli
DOI: 10.1039/B606437J
An NMR and relativistic DFT investigation of one-bond nuclear spin–spin coupling in solid triphenyl group-14 chlorides
Mathew J. Willans, Bryan A. Demko, Roderick E. Wasylishen
DOI: 10.1039/B603937E
Optical detection of singlet oxygen from single cells
John W. Snyder, Esben Skovsen, John D. C. Lambert, Lars Poulsen, Peter R. Ogilby
DOI: 10.1039/B609070M
You might also like
How is Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) typically synthesized?
Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) can be synth...
What regulatory guidelines apply to 5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2)?
5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2) is subject to various regula...
What are the physical and chemical properties of (1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid (CAS: 223418-73-3)?
(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid is a white...
How should waste containing Sulfocostunolide A (CAS: 1016983-51-9) be handled?
Waste containing Sulfocostunolide A (CAS: 1016983-51-9) should be handled with c...
What precautions should be taken when handling Murraxocin (CAS: 88478-44-8)?
When handling Murraxocin (CAS: 88478-44-8), ensure proper personal protective eq...
What are the physical and chemical properties of Formvar (CAS: 63148-64-1)?
Formvar (CAS: 63148-64-1) is an alkyd resin characterized by a high molecular we...
Is (S)-4-benzyl-2-((benzyloxy)methyl)morpholine (CAS: 205242-66-6) safe?
(S)-4-benzyl-2-((benzyloxy)methyl)morpholine is generally safe when handled with...
What industries use Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3)?
Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3) is p...
Is 2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) safe?
2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) is generally con...
How is 3-(4-Bromophenyl)-2-methylpropanoic acid (CAS: 66735-01-1) typically synthesized?
3-(4-Bromophenyl)-2-methylpropanoic acid is synthesized through a multi-step pro...
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.











![[2-(Benzyloxy)-3-bromo-5-methylphenyl]boronic acid structure [2-(Benzyloxy)-3-bromo-5-methylphenyl]boronic acid structure](https://static.chemtradehub.com/structs/870/870777-20-1-24ac.webp)


![2-(Methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole structure 2-(Methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole structure](https://static.chemtradehub.com/structs/122/1226781-80-1-09d5.webp)