Table 2.

Potential energies of binding, equilibrium bond lengths, and force constants for bound states of carbonmonoxy, nitroxy, and oxy Im-FeP

Species (spin state)	QP = 0.0 Å			QP = 0.2 Å			QP = 0.4 Å
	Qe	De	K	Qc	De	K	Qe	De	K
CO (S = 0)	1.72	−189.5	2,420	1.72	−139.5	2,370	1.73	−83.2	2,205
NO (S = 1/2)	1.68	−190.9	2,410	1.71	−133.6	1,955	1.76	−60.3	1,260
NO (S = 3/2)	1.77	−118.4	1,170	1.84	−71.6	710	2.47	−30.2	10
NO (S = 5/2)	2.32	−18.5	81	2.85	−6.4	22	3.30	−3.0	15
O2 (S = 0)	1.77	−158.9	1,560	1.82	−108.8	1,200	1.92	−49.2	645
O2 (S = 1)	1.81	−145.4	1,270	1.87	−99.4	880	2.01	−47.9	290
O2 (S = 2)	2.15	−14.9	106	3.00	−3.3	17	3.40	−1.2	12

The equilibrium distance, Q_c, is given in Å. The bond energy, D_c, is given in kJ/mol. The force constant for the bound state vibration, K, is given in kJ/mol/Ų. The frequency in cm⁻¹ can be obtained from ω(cm⁻¹) = 53 √[K/(440M/(440 + M))], where M is the mass of the diatomic in a.m.u. Appropriate unit conversions are given in Eq. 2.