An ab initio study of the lowlying doublet states of linear and Tshaped Ga.N2
Lee, E. P. F. and Dyke, J. M. (2000) An ab initio study of the lowlying doublet states of linear and Tshaped Ga.N2. Journal of Physical Chemistry A, 104, (50), 1181011815. (doi:10.1021/jp002869+).
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Description/Abstract
The lowestlying (2)Pi and (2)Sigma states (linear structure), and (2)A(1), B2(1), and B2(2) states (Tshaped structure) of the Ga .N2 complex were studied by ab initio calculations. The B3LYP, MP2, QCISD, and CCSD(T) methods were employed with various allelectron and ECP basis sets to obtain reliable minimumenergy geometries and harmonic vibrational frequencies for these electronic states. The ground state was found to be the (X) over tilde (2)Pi state; the other states considered were of ca. 300 cm(1) higher in energy. The interaction energy (including the full counterpoise correction for basis set superposition error and relativistic correction) of complex formation, DeltaE(e)(CP) (Ga .N2 (X) over tilde (2)Pi), was calculated to be 1.1 kcal.mol(1) (400 cm(1)) at the RCCSD(T)level with basis sets of better than augmentedpolarizedvalencequadruplezeta quality. The best estimates of Do and enthalpy of formation at 298 K for the (X) over tilde (2)Pi (1/2,3/2) spinorbit states are D0 = 95, 320 cm(1) and DeltaH(298K) = 0.07, 0.58 kcal.mole(1), respectively. Both spinorbit components of the (X) over tilde (2)Pi state of Ga .N2 are weakly bound at 0 K. The complex formation of the (X) over tilde (2)Pi (3/2) and (X) over tilde (2)Pi (3/2) states are slightly endothermic and exothermic, respectively, at room temperature.
Item Type:  Article  

Digital Object Identifier (DOI):  doi:10.1021/jp002869+  
Related URLs:  
Keywords:  molecular calculations, basissets, atoms  
Subjects:  Q Science Q Science > QD Chemistry 

Divisions:  University Structure  Pre August 2011 > School of Chemistry 

ePrint ID:  19076  
Date : 


Date Deposited:  05 Jan 2006  
Last Modified:  31 Mar 2016 11:35  
URI:  http://eprints.soton.ac.uk/id/eprint/19076 
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