Electronic structure and bonding of the 3d transition metal borides, MB, M=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu through all electron ab initio calculations

The Journal of Chemical Physics
Demeter Tzeli, Aristides Mavridis

Abstract

The electronic structure and bonding of the ground and some low-lying states of all first row transition metal borides (MB), ScB, TiB, VB, CrB, MnB, FeB, CoB, NiB, and CuB have been studied by multireference configuration interaction (MRCI) methods employing a correlation consistent basis set of quintuple cardinality (5Z). It should be stressed that for all the above nine molecules, experimental results are essentially absent, whereas with the exception of ScB and CuB the remaining seven species are studied theoretically for the first time. We have constructed full potential energy curves at the MRCI/5Z level for a total of 27 low-lying states, subsequently used to extract binding energies, spectroscopic parameters, and bonding schemes. In addition, some 20 or more states for every MB species have been examined at the MRCI/4Z level of theory. The ground state symmetries and corresponding binding energies (in kcal/mol) are 5Sigma-(ScB), 76; 6Delta(TiB), 65; 7Sigma+(VB), 55; 6Sigma+(CrB), 31; 5Pi(MnB), 20; 4Sigma-(FeB), 54; 3Delta(CoB), 66; 2Sigma+(NiB), 79; and 1Sigma+(CuB), 49.

References

Jun 1, 1989·Physical Review A: General Physics·G Jansen, B A Hess
May 26, 2007·The Journal of Chemical Physics·Demeter Tzeli, Aristides Mavridis
Jun 15, 2007·The Journal of Chemical Physics·Ivan CernusákMilan Uhlár

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Citations

Oct 5, 2013·The Journal of Chemical Physics·Luiz F A FerrãoFrancisco B C Machado
Dec 2, 2011·The Journal of Chemical Physics·Y W NgA S-C Cheung
Jun 27, 2014·Journal of Molecular Modeling·Antonio Carlos BorinCésar Augusto Milani Castro
Apr 5, 2016·The Journal of Physical Chemistry. a·P L Rodríguez-Kessler, A R Rodríguez-Domínguez
Oct 3, 2018·Physical Chemistry Chemical Physics : PCCP·Kacper BlaziakEinar Uggerud
May 20, 2020·Angewandte Chemie·Teng-Teng ChenLai-Sheng Wang
Oct 19, 2019·Nature Communications·Chaoxian ChiJun Li
May 11, 2018·Physical Chemistry Chemical Physics : PCCP·Tomas LazauskasScott M Woodley
Aug 3, 2019·The Journal of Chemical Physics·Dakota M MerrilesMichael D Morse
May 10, 2020·The Journal of Chemical Physics·Ling Fung CheungLai-Sheng Wang
Apr 15, 2021·Journal of Computational Chemistry·Demeter Tzeli
Nov 6, 2012·The Journal of Physical Chemistry. a·Y W NgA S-C Cheung
Jan 9, 2020·The Journal of Physical Chemistry Letters·Ling Fung CheungLai-Sheng Wang
Jul 22, 2020·The Journal of Physical Chemistry. a·Demeter Tzeli, Ioannis Karapetsas

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Software Mentioned

MOLPRO
icMRCI

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