Concepedia

Competition between quasi-planar and cage-like structures in the B<sub>29</sub><sup>−</sup>cluster: photoelectron spectroscopy and ab initio calculations

Hai‐Ru Li, Tian Jian, Wei‐Li Li, Changqing Miao, Ying‐Jin Wang, Qiang Chen, Xuemei Luo, Kang Wang, Hua‐Jin Zhai, Si‐Dian Li,

Physical Chemistry Chemical Physics · 2016 · 98 citations · 46 references

DOI

Concepts

Abstract

neutral cluster, the seashell-like borospherene isomer is the global minimum, significantly lower in energy than the stingray-shaped quasi-planar structure.

References

46

Toward reliable density functional methods without adjustable parameters: The PBE0 model

Carlo Adamo, Vincenzo Barone · The Journal of Chemical Physics · 1999 · 18.9K citations

, , +9

Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

R. Krishnan, J. Stephen Binkley, Rolf Seeger et al. · The Journal of Chemical Physics · 1980 · 17.5K citations

, , +11

A fifth-order perturbation comparison of electron correlation theories

Krishnan Raghavachari, Gary W. Trucks, John A. Pople et al. · Chemical Physics Letters · 1989 · 8.5K citations

, , +12

A full coupled-cluster singles and doubles model: The inclusion of disconnected triples

George D. Purvis, Rodney J. Bartlett · The Journal of Chemical Physics · 1982 · 6.5K citations

, , +17

Nucleus-Independent Chemical Shifts:  A Simple and Efficient Aromaticity Probe

Paul von Ragué Schleyer, Christoph Maerker, Alk Dransfeld et al. · Journal of the American Chemical Society · 1996 · 6.2K citations

, , +5