Ground state rotational energies of C3v quasi-spherical top molecules: Applications to 16OPF3 and PH3

Ground State Rotational Energies of Arsine

“…tion-rotation interactions observed among the five bands: The experimental accuracies are 0.0002 cm 01 for the farinfrared data (3), and from 0.020 to 0.300 MHz for RMW data (5)(6)(7)(8). The experimental accuracy of the data appearing (11). The formulation and is consistent with the other microwave data.…”

PGOPHER: A program for simulating rotational, vibrational and electronic spectra

“…A1 and A2 become A+ and A-for even J, and vice versa for odd J. Similar notation is occasionally found in the literature -see Tarrago and Nhu [42] and the HITRAN database [43]. The same logic applies to any point groups with A1/A2 or B1/B2 pairs of symmetries; E symmetry levels are left unchanged as they do not show an alternation with symmetry.…”

Strong and Isotope Selective Effects of the ΔK= ±3 Interaction in the Ground State and in the ν5Infrared Bands of Four Isotopomers of FClO3

“…tion of j and thus more and more correlated as j increases. The fact that experimentally determined H values drastiThis was found to be the problem especially for the 18 O cally depend upon the model adopted for the GS has already isotopomers when H split was neglected as can be seen from been pointed out by several authors (5,6,11,12 3 and HSnD 3 It should also be noted that the explicit inclusion of e which are rather far from being spherical (g Å 00.24 and (when not approximated by the contributions to the H con-00.23, respectively), similar striking differences are found stants originating from the contact transformation approach) in Ref. (12), e.g., a change of sign for H 0 KJ .…”

“…Such they cannot be directly determined from experimental data, an anomalously large value of s 3 , substituted into Eq. [5], are also often fixed to values obtained from ab initio predicmakes then the order of j É k 80 n B which has a consequence tions. Since ab initio calculations do not usually introduce on the values of the diagonal sextic distortion constants in DK Å {3 terms in their formulations, this practice is also Eqs.…”

“…It was shown that an agreement between the ground state parameters of the four isotopomers requires a DK Å {3 interaction with an off-diagonal e term introduced. The main perturbation in the £ 5 Å 1 state is due to a DK Å {3 interaction which has very strong effects because levels differing by 3 INTRODUCTION and 00.0723 for OPF 3 , PH 3 , and AsH 3 , respectively (5,6). 3 They are all much further from being spherical rotors than FCl 18 O 3 .…”