The Scientific World Journal / 2013 / Article / Tab 2 / Research Article
Rovibrational Interaction and Vibrational Constants of the Symmetric Top Molecule 14 NF3 Table 2 Band-centres and rovibrational interaction constants of 14 NF3 molecule (in cm−1 ).
Band or component Experimental band-centre, this work Experimental
× 103 , this work Ab initio
× 103 , [18 ]Experimental
× 103 , this work Ab initio
× 103 , [18 ]
1032.00123750 (47) 0.593526 (40) 0.643 −1.4496825 (43) −1.227
647.1340617 (73) 0.4346 (10) 0.404 1.289844 (18) 1.300
907.5413300 (72) 0.7374 (11) 0.857 2.628451 (22) 2.758
493.4227759 (89) 0.5566 (10) 0.544 0.150021 (23) 0.164
645.121943 (14) 0.8777 (10) — 2.592650 (37) —
1292.25004 (21)a 0.8777 (10) — 2.592650 (37) —
+
1138.276629 (10) 0.9922 (10) — 1.447060 (43) —
983.701767 (34) 1.10135 (63) — 0.192090 (23) —
986.622364 (18) 1.10101 (56) — 0.302179 (50) —
1803.130213 (57) 1.47497 (80) — 4.84308 (22) —
1810.423993 (21) 1.49747 (50) — 5.24715 (12) —
+
1931.577516 (19) 1.30958 (56) — 1.460127 (78) —
+
1523.040783 (34) 1.37339 (84) — −1.13109 (44) —
+
1546.30b — — — —
Numbers in parentheses represent one standard deviation in units of the last digit quoted.
a Value extracted from the values of (
)0 and
(Tables 2 and 3 ). b Value estimated from our FTIR spectrum which is in course of study.