1991
DOI: 10.1063/1.460852
|View full text |Cite
|
Sign up to set email alerts
|

Group V trimers and their positive ions: The electronic structure and potential energy surfaces

Abstract: Complete active space muIticonfiguration self-consistent field (CAS-MCSCF) followed by multireference configuration interactions (MRCl) calculations are made on the electronic states of P 3' As 3 , Sb 3 , Bi3 and all their positive ions. All group V trimers have Jahn-Teller distorted 2A2 ground states arising from the 2E II (D 3h ) state while the positive ions have IA ; (D 3h ) equilateral-triangular ground states. For the neutral species, the 2EI Jahn-Teller component was found to be nearly degenerate with t… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
1
1
1
1

Citation Types

15
61
2

Year Published

1993
1993
2021
2021

Publication Types

Select...
5
2

Relationship

0
7

Authors

Journals

citations
Cited by 63 publications
(78 citation statements)
references
References 44 publications
15
61
2
Order By: Relevance
“…Balasubramanian et al 5 estimated the magnitude of the spinorit splitting in the doublet and quartet states of neutral bismuth trimer to be approximately 0.2-0.3 eV. Although it is clear that the spin-orbit effect should play an important role here, the spin-orbit coupling between the singlet and triplet states of the anionic trimer system is not provided anywhere.…”
Section: Resultsmentioning
confidence: 93%
See 1 more Smart Citation
“…Balasubramanian et al 5 estimated the magnitude of the spinorit splitting in the doublet and quartet states of neutral bismuth trimer to be approximately 0.2-0.3 eV. Although it is clear that the spin-orbit effect should play an important role here, the spin-orbit coupling between the singlet and triplet states of the anionic trimer system is not provided anywhere.…”
Section: Resultsmentioning
confidence: 93%
“…The theoretical work by Balasubramanian et al 5 on the neutral and positive trimers of P, As, Sb, and Bi provided predictions for the properties of these trumers and has proved a useful guide in understanding experimental observations.…”
Section: Introductionmentioning
confidence: 95%
“…Beyond 3 eV binding energy we find further lines (e-i), which are partially different from those of [1]. Again, small asterisks mark the calculated positions [8]. Note that (b) and (d) are the spin-orbit components of (a) and (c), respectively.…”
Section: Bi -mentioning
confidence: 88%
“…It can also lead to a quenching of Jahn-Teller splittings found in scalar relativistic calculations. 32,65 In Bi 3 , spin-orbit calculations for the equilateral triangular structure lead to a bond length of 2.96 Å and a cohesive energy of 1.35 eV.…”
Section: E Effect Of Spin-orbit Couplingmentioning
confidence: 99%
“…It has been used frequently to test relativistic effects in molecular and solid state calculations, including wave function based calculations of the dimer 30,31 and trimer. 32 The results of coupled-cluster and density functional calculations have been compared for Bi 3 , 33 but almost all recent theoretical work on Bi n clusters and their ions have used DF methods. The most extensive include Sb − n and Bi − n to n = 13, 34 Bi n and Bi + n to n = 24, 35 Bi n and Bi − n to n = 13, 36 Bi n to n = 14, 37 and Bi + n to n = 14.…”
mentioning
confidence: 99%