First-Principles Study on Adsorption and Decomposition of NO_x on Mo (110) Surface

Table 1

The structural parameters and vibrational frequencies of gas-phase NO₂ and NO molecules.

	NO2		NO
	cal	Exp^[2]	cal	Exp^[5]
r (Å)	1.212	1.193	1.172	1.150
θ (deg)	133.8	134.1
νa (cm^−1)	1686	1618	1917	1904
νs (cm^−1)	1348	1318
νb (cm^−1)	733	750