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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
  • Syed Mohammod Hossain
  • Mir Tamzid RahmanEmail author
  • Mohammad A. Halim
  • Mohammad Niaz Ishtiak
  • Mahbub Kabir
Correction
  • 372 Downloads

Correction to: Environ Monit Assess (December 2017) 189:618

  https://doi.org/10.1007/s10661-017-6328-1

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.

Results and discussion

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.

Page 10, under Interaction and binding of Cr, Sb, and As with DAP section, last paragraph, lines 24–25 should be rewritten as: And the HOMO and LUMO energies of the AsO3-DAP complex are −9.53 and −4.07 eV respectively with a HOMO–LUMO gap of 5.46 eV.

Page 9, Title of Table 4 is corrected below.

Table 4 Selected bond distances (Å) and angles (°) of all complexes calculated at the B3LYP/SDD level of theory.

Page 10, The amended and corrected Table 6 is given in the next page.
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

CrO3

Sb2O3

AsO3

DAP

CrO3-DAP

Sb2O3-DAP

AsO3-DAP

LUMO + 2

−1.15

−0.84

−0.76

0.07

−0.41

1.97

−0.90

LUMO + 1

−1.27

−3.55

−4.35

−0.01

−0.72

−0.51

−1.72

LUMO

−1.27

−3.55

−5.46

−1.49

−1.82

−0.62

−4.07

HOMO

−8.95

−7.47

−10.26

−9.42

−9.48

−7.10

−9.53

HOMO-1

−10.09

−7.47

−10.35

−9.52

−9.55

−7.32

−9.62

HOMO-2

−10.09

−8.52

−11.06

−9.94

−9.85

−7.41

−10.00

Gap

7.68

3.92

4.80

7.93

7.66

6.48

5.46

Copyright information

© Springer International Publishing AG, part of Springer Nature 2017

Authors and Affiliations

  • Md Sajjadur Rahman
    • 1
  • Syed Mohammod Hossain
    • 2
  • Mir Tamzid Rahman
    • 3
    Email author
  • Mohammad A. Halim
    • 4
  • Mohammad Niaz Ishtiak
    • 4
  • Mahbub Kabir
    • 3
  1. 1.Department of Chemistry and BiochemistrySouth Dakota State UniversityBrookingsUSA
  2. 2.Reactor and Neutron Physics DivisionINST, Atomic Energy Research EstablishmentDhakaBangladesh
  3. 3.Department of ChemistryJahangirnagar UniversityDhakaBangladesh
  4. 4.Division of Quantum Chemistry, Green Research Centre BICCBDhakaBangladesh

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