Abstract
The electron density and nuclear quadrupole coupling constants (NQCC) of the H3N-XY (n aσ type in Mulliken notation) complexes, (X, Y = F, Cl, Br and I), are analyzed with the aid of density functional calculations. To demonstrate the quality of the calculations, various bond lengths and NQCCs obtained by using the hybrid Becke-Lee-Perdew-Yang functional are compared with the corresponding experimental values determined from rotational spectroscopy. An analysis of the NQCC values and various quantities derived from the natural bond orbital approach reveals that the molecular interaction is mainly electrostatic, with probably only a small extent of intermolecular electric charge redistribution on complex formation.
| Original language | English |
|---|---|
| Pages (from-to) | 537-543 |
| Number of pages | 7 |
| Journal | Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences |
| Volume | 57 |
| Issue number | 6-7 |
| DOIs | |
| Publication status | Published - 1 Jan 2002 |
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Keywords
- complexes
- DFT
- n aσ
- Quadrupole Coupling Constants
ASJC Scopus subject areas
- Mathematical Physics
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
Cite this
Density Functional Theory Studies of Bonding in Complexes H3N–XY of Ammonia and Dihalogen Molecules : A Comparison with Experimental Results from Rotational Spectroscopy. / Poleshchuk, O. Kh; Legon, A. C.
In: Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences, Vol. 57, No. 6-7, 01.01.2002, p. 537-543.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Density Functional Theory Studies of Bonding in Complexes H3N–XY of Ammonia and Dihalogen Molecules
T2 - A Comparison with Experimental Results from Rotational Spectroscopy
AU - Poleshchuk, O. Kh
AU - Legon, A. C.
PY - 2002/1/1
Y1 - 2002/1/1
N2 - The electron density and nuclear quadrupole coupling constants (NQCC) of the H3N-XY (n aσ type in Mulliken notation) complexes, (X, Y = F, Cl, Br and I), are analyzed with the aid of density functional calculations. To demonstrate the quality of the calculations, various bond lengths and NQCCs obtained by using the hybrid Becke-Lee-Perdew-Yang functional are compared with the corresponding experimental values determined from rotational spectroscopy. An analysis of the NQCC values and various quantities derived from the natural bond orbital approach reveals that the molecular interaction is mainly electrostatic, with probably only a small extent of intermolecular electric charge redistribution on complex formation.
AB - The electron density and nuclear quadrupole coupling constants (NQCC) of the H3N-XY (n aσ type in Mulliken notation) complexes, (X, Y = F, Cl, Br and I), are analyzed with the aid of density functional calculations. To demonstrate the quality of the calculations, various bond lengths and NQCCs obtained by using the hybrid Becke-Lee-Perdew-Yang functional are compared with the corresponding experimental values determined from rotational spectroscopy. An analysis of the NQCC values and various quantities derived from the natural bond orbital approach reveals that the molecular interaction is mainly electrostatic, with probably only a small extent of intermolecular electric charge redistribution on complex formation.
KW - complexes
KW - DFT
KW - n aσ
KW - Quadrupole Coupling Constants
UR - http://www.scopus.com/inward/record.url?scp=0036619481&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0036619481&partnerID=8YFLogxK
U2 - 10.1515/zna-2002-6-746
DO - 10.1515/zna-2002-6-746
M3 - Article
VL - 57
SP - 537
EP - 543
JO - Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences
JF - Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences
SN - 0932-0784
IS - 6-7
ER -