Electronic structures of 3<i>d</i>‐metal mononitrides

Wu, Zhijian

doi:10.1002/jcc.20314

Cited by 13 publications

(9 citation statements)

References 40 publications

(71 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The CASSCF level indicates the 5 Δ as the ground state, there is a number of close states following: 5 < 3 ─ , all within a 2.2 eV energy span. We recall that so far 5  has been regarded as the ground state, with the 3 ─ very close to it, in agreement to a previous suggestion by Wu 6 and Andrews 5 . Among these two, we have estimated the 5  to be the lowest state by only 2.4 kcal.mol -1 , what compares to Andrews' value of 0.8 kcal.mol -1 .…”

Section: Resultssupporting

confidence: 90%

See 1 more Smart Citation

CASSCF and MRSDCI Calculations on the Low Energy States of Manganese Mononitride

Oliveira¹,

Pontes²,

Filho³

et al. 2012

Rev. Proc. Q.

View full text Add to dashboard Cite

Entre as diatômicas contendo metais de transição associado a um elemento do grupo principal, o mononitreto de manganês tem apenas alguns dados espectroscópicos publicados. Nós estudamos os estados de mais baixa energia do MnN usando cálculos ab initio MRSDCI. Para cada um dos estados 1,3,5 ─ , 1,3,5  e 1,3,5 Δ, a função de onda de referência foi obtida em nível CASSCF. Curvas de energia potencial são apresentadas para estados de mais baixa energia. Constantes espectroscópicas foram determinados com o nosso código, assumindo uma função potencial do tipo Morse. Para o estado fundamental 3 -, as constantes espectroscópicas calculadas são: R e = 1.582 Å, ω e = 808 cm -1 e D e = 0.69 eV. Palavras-chave: mononitreto de manganês, constantes espectroscópicas, multireferência (MR).Among the diatomics containing transition metal and a main group element, manganese mononitride has only a few undisputed spectroscopic data published. In this work we study the low lying states of MnN using ab initio MRSDCI calculations. For each one of the 1,3,5 ─ , 1,3,5 , and 1,3,5 Δ states the reference wavefunction has been obtained at the CASSCF level. Potential energy curves are presented for low lying states. Spectroscopic constants have been determined assuming a Morse-type potential function using our code. For the ground 3state, the calculated spectroscopic constants are R e = 1.582 Å, ω e = 808 cm -1 and D e = 0.69 eV.

show abstract

Section: Resultssupporting

confidence: 90%

“…a Exptl., [3]; b Theor., DFT with B3LYP, [3]; c Theor., DFT with BPL, [3] ; d Exptl. and theor., [5]; e Theor., [6].…”

Section: Resultsmentioning

confidence: 99%

CASSCF and MRSDCI Calculations on the Low Energy States of Manganese Mononitride

Oliveira¹,

Pontes²,

Filho³

et al. 2012

Rev. Proc. Q.

View full text Add to dashboard Cite

show abstract

“…The ground electronic state of FeN is 4 . 26 All the functionals that are taken in this study successfully predict 4 state to be the ground state of FeN molecule. In this case, no experimental bond distance and atomization energy are available in the literature.…”

Section: Fenmentioning

confidence: 89%

“…The ground electronic state of NiN is 4 − . 26 All the functionals that are taken in this study predict 4 − state to be the ground state of NiN molecule. Earlier MRCI study predicted 2 state to be the ground state, and the bond distance to be 1.82 Å for NiN.…”

Section: Ninmentioning

confidence: 99%

Density functional benchmark studies on structure and energetics of 3d transition metal mononitrides

2018

View full text Add to dashboard Cite

We report the results of a benchmarking study on generalized gradient approximation (GGA), meta-GGA, hybrid GGA, and hybrid meta-GGA density functional theory (DFT) methods for 3d transition metal mononitrides (3d-TMNs). The selected DFT functionals are, B97-D, BLYP, BP91, MPW91, PBE96, PW91, M06-L, B3LYP, B97, BHandH, PBE0, M05, M05-2X, M06, M06-2X, M06-HF and TPSSh. The performances of these DFT functionals are assessed by calculating the bond distance, harmonic vibrational frequency and atomization energy of 3d-TMNs. The results are compared with the available experimental and high-level ab initio results. The calculated results show that MPW91, M06-L, and B3LYP functionals provide better results than the other functionals that are taken in this study. In general, the functionals with significant Hartree-Fock exchange show poor performance in most of the 3d-TMNs. Hence, these functionals are not recommended for the studies of structure and energetics in 3d-TMNs. accuracy of multireference methods and less computation time. Generally, DFT methods act as an alternative to high cost ab initio methods. Because of very moderate overall O(N 2 ) scaling, they are computationally less expensive. From the literature, it can be noted that the DFT calculations were also performed on 3d Transition metal mononitrides (3d-TMNs). For instance, Daoudi et al. have performed both ab initio and DFT calculations on ScN. 24 They concluded that DFT methods are accurate but yield higher vibrational frequencies. Later, Chaudhari and Lee studied 3d-TMNs using B3LYP method and concluded that binding energies of 3d-metal mononitrides are higher than monocarbides and monoxides. 25 Even though plenty of experimental and theoretical studies on 3d-TMNs were reported in the literature, a satisfactory description of their electronic, structural, and elastic properties is still an area of active research.In the recent past, an enormous amount of exchange-correlation functionals developed within the DFT framework. Because of this, one needs to pay careful attention to the selection of functionals to study a particular atomic or molecular system. It is widely believed that B3LYP yields a better result in organic systems. In the case of inorganic systems, the selection of DFT functionals is a challenging one. Because metals possess near degenerate energy levels, subsequently these methods show difficulty in determining the ground state of a system. Hence, in order to find out suitable DFT functional, one needs to perform a benchmark study of DFT functionals on these systems. From the literature survey, it can be understood that no systematic DFT assessment study performed on 3d-TMNs, in particular, using recently developed DFT functionals and Minnesota functionals. Earlier, Wu has investigated the structure and energetic properties of 3d-TMNs using DFT methods. From this investigation, it was concluded that the calculated properties are highly dependent on the DFT functionals. 26 But, they selected very few DFT functionals for the study. Apart fr...

show abstract

“…Wu studied CuB (cation, neutral, and anion) species using B3LYP 20. He also studied the CuN species using various DFT methods 21. The CuC and CuO molecules were investigated by Bauschlicher and Gutsev using various DFT functionals and 6‐311+G* basis set 16.…”

Section: Introductionmentioning

confidence: 99%

A comparison of nonlinear control performance assessment techniques for nonlinear processes

Wilson

Young

2012

Can J Chem Eng

View full text Add to dashboard Cite

Assessing the quality of industrial control loops is an important auditing task for the control engineer. However there are complications when considering the ubiquitous nonlinearities present in many industrial control loops. If one simply ignores these nonlinearities, there is the danger of over-estimating the performance of the control loop in rejecting disturbances, and thereby possibly overlooking loops that need attention. To address this problem several techniques have been recently developed to extend the control performance assessment (CPA) of single input/single output linear systems to nonlinear systems. This paper surveys these nonlinear CPA techniques and compares them using three case studies. These results can be used to guide control engineers to select the most suitable CPA techniques for their particular applications.

show abstract

Electronic structures of 3d‐metal mononitrides

Cited by 13 publications

References 40 publications

CASSCF and MRSDCI Calculations on the Low Energy States of Manganese Mononitride

CASSCF and MRSDCI Calculations on the Low Energy States of Manganese Mononitride

Density functional benchmark studies on structure and energetics of 3d transition metal mononitrides

A comparison of nonlinear control performance assessment techniques for nonlinear processes

Contact Info

Product

Resources

About