Research Article
Rovibrational Interaction and Vibrational Constants of the Symmetric Top Molecule 14NF3
Table 3
Anharmonicity constants of 14NF3 (in cm−1).
| Anharmonicity constant | Experimental value, this work | Ab initio TZ2Pf [18] | Experimental value [20, 21] |
| | — | −3.15 | −2.9 | | — | −3.56 |
−4 | | −7.965051 (26) | −8.14 | −9.9 | | −2.383248 (49) | −2.08 | −1.5 | | −1.006059 (11) | −0.88 | — | | −8.53a | −6.46 | −7.6 | | −2.280208 (11) | −1.98 | −2.5 | | −4.15278 (18) | −4.19 | — | | — | −5.12 | — | | −0.841743 (22) | −0.79 | −0.820 | | 1.82344 (18) | 1.96 | — | | — | −0.10 | — | | 0.730149 (22) | 0.72 | 0.729 | | — | — |
−1 |
|
|
Numbers in parentheses are one standard deviation in units of the last digit quoted.
aValue deduced from the ( + )0 given in Table 2.
|