Molecular parameters of tetraatomic carbonyls X2CO and XYCO (X, Y = H, F, Cl) in the ground and lowest excited electronic states, part 1: A test of ab initio methods

Geometrical parameters of tetraatomic carbonyl molecules X2CO and XYCO (X, Y = H, F, Cl) in the ground (S0) and lowest excited singlet (S1) and triplet (T1) electronic states as well as values of barriers to inversion in S1 and T1 states and S1 ← S0 and T1 ← S0 adiabatic transition energies were sys...

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Veröffentlicht in:	International journal of quantum chemistry 2009, Vol.109 (3), p.569-585
Hauptverfasser:	Bokarev, Sergey I., Dolgov, Evgeny K., Bataev, Vadim A., Godunov, Igor A.
Format:	Artikel
Sprache:	eng
Schlagworte:	barrier to inversion correlation methods excited electronic states formaldehyde
Online-Zugang:	Volltext
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