Correction to: Determination of trace metal concentration in compost, DAP, and TSP fertilizers by neutron activation analysis (NAA) and insights from density functional theory calculations
Environ Monit Assess
Correction to: Determination of trace metal concentration in compost, DAP, and TSP fertilizers by neutron activation analysis (NAA) and insights from density functional theory calculations
Md Sajjadur Rahman 0 1 2
Syed Mohammod Hossain 0 1 2
Mir Tamzid Rahman 0 1 2
Mohammad A. Halim 0 1 2
Mohammad Niaz Ishtiak 0 1 2
Mahbub Kabir 0 1 2
0 M. T. Rahman (
1 S. M. Hossain Reactor and Neutron Physics Division, INST, Atomic Energy Research Establishment , Savar, GPO Box-3787, Dhaka 1000 , Bangladesh
2 M. S. Rahman Department of Chemistry and Biochemistry, South Dakota State University , Brookings, SD 57007 , USA
Page 9, under Interaction and binding of Cr, Sb, and As with DAP section, second paragraph, lines 3-6 should be rewritten as: As predicted, the binding energy, enthalpy, and the Gibbs free energy of CrO3-DAP is −87.46, − 88.06, and −37.17 kcal/mol; Page 10, under Interaction and binding of Cr, Sb, and As with DAP section, last paragraph, lines 16-18 should be rewritten as: Compared to DAP, the HOMO and LUMO energies of the CrO3-DAP, Sb2O3-DAP, and AsO3-DAP complexes are significantly changed.
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The original version of this article unfortunately
contained an error in the body text and in Tables 4 and 6.
The corrected version of the sentences and Tables are
given below.
Table 6 Energies (eV) of HOMO, LUMO orbitals, and HOMO–LUMO gaps are calculated at the B3LYP/SDD level of theory for all
complexes
Molecular orbitals
CrO3DAP
−0.41
−0.72
−1.82
−9.48
−9.55
−9.85
7.66
Sb2O3DAP
AsO3DAP
−0.90
−1.72
−4.07
−9.53
−9.62
−10.00
5.46 (...truncated)