ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The equilibrium geometries and fundamental frequencies of Na2S are calculated at HF, MP2(FC, FU), and MP3 with the 6-31G(d) basis set and at HF and MP2(FC, FU) with the 6-31G(d) basis set, respectively. The total energy at MP2(FU)/6-31G(d)-optimized geometry is computed at MP4 with 6-311G(d, p), 6-311 + G(d, p), and 6-311G(2df, p), at QCISD(T)/6-311G(d, p), and at MP2/6-311G(3df, 2p) levels, respectively. The dissociation energy, the atomization energy, and the heat of formation for Na2S are evaluated using the G1 and G2 models. The calculated results indicated that Na2S in its ground state was a bent structure (C2v). Electron correlation corrections on the bending angle are very significant. The equilibrium geometrical parameters are Re(Na-S) = 2.45 Å and ∠Na-S-Na = 111.13° at the MP2(FU)/6-31G(d) level. The theoretically estimated dissociation energy, total atomization energy, and heat of formation are 67.07, 117.55, and 0.35 kcal mol-1, respectively, at 298.15 K. © 1997 John Wiley & Sons, Inc.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
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