50TiO, v = 0
Titanium monoxide, X 3Δr, 50Ti isotopolog, v = 0
Species tag 066512
Version1*
Date of EntryApr. 2021
ContributorH. S. P. Müller

An isotopic independent fit was performed by
(1) H. S. P. Müller, 2021, unpublished.
Data of the 48Ti main isotopic species in v = 0 were reported by
(2) K.-I. Namiki, S. Saito, J. C. Robinson, and T. C. Steimle, 1998, J. Mol. Spectrosc. 191, 176.
The essentially negligible Λ-splitting was ignored; 40 kHz uncertainties were used for the two transitions, as for the remaining data.
Extensive v = 0 isotopic data for 46TiO, 47TiO, 49TiO, and 50TiO were taken from
(3) A. P. Lincowski, D. T. Halfen, and L. M. Ziurys, 2016, Astrophys. J., 833, 9;
The 47TiO and 49TiO data displayed resolved Ti hyperfine splitting throughout.
Additional v = 0 TiO, 46TiO, and 50TiO data were published by
(4) P. Kania, T. F. Giesen, H. S. P. Müller, S. Schlemmer, and S. Brünken, 2008, 33rd Int. Conf. Infrared, Millimeter, Terahertz Waves, 1.
Two TiO transition frequencies in v = 1 and five Ti18O, v = 0 were taken from
(5) A. A. Breier, B. Waßmuth, G. W. Fuchs, J. Gauss, and T. F. Giesen, 2019, J. Mol. Spectrosc. 355, 46.
Extensive, accurate infrared data were reported by
(6) D. Witsch, A. A. Breier, E. Döring, K. M. T. Yamada, T. F. Giesen, and G. W. Fuchs, 2021, J. Mol. Spectrosc. 377, Art. No. 111439.
Some transitions with large residual were omitted.
Transition frequencies above 1.2 THz should be viewed with some caution.
The partition function was evaluated by summation over the first 10 vibrational states. The partition function is converged (in the ground electronic state !) at 2000 K to order 0.0001, and at 3000 K to order 0.01.
Please note that Hund's case (b) quantum numbers are used, as is generally the case in the CDMS. The quantum numbers are N, Λ, v, and J, as expected. The Ω = 1, 2, and 3 transitions appear at increasing frequency for a given J; this is also apparent from the lower state energies. More specifically,
Ω = 1: N = J + 1, Ω = 2: N = J, Ω = 3: N = J – 1, for J ≤ 3.
Ω = 1: N = J, Ω = 2: N = J + 1, Ω = 3: N = J – 1, for 4 ≤ J ≤ 29.
Ω = 1: N = J – 1, Ω = 2: N = J + 1, Ω = 3: N = J, for 30 ≤ J ≤ 40.
Ω = 1: N = J – 1, Ω = 2: N = J, Ω = 3: N = J + 1, for 41 ≤ J; which means that now Hund's (b) quanta are good quantum numbers.
The the ground state dipole moment was taken from
(7) T. C. Steimle and W. Virgo, 2003, Chem. Phys. Lett. 381, 30. Vibrational corrections to the dipole moment may be non-negligible, isotopic or rotational corrections probably are.

Lines Listed184
Frequency / GHz< 2000
Max. J64
log STR0-5.0
log STR1-5.5
Isotope Corr. 
Egy / cm–10.0
 µa / D3.34
 µb / D 
 µc / D 
 A / MHz 
 B / MHz15843.793
 C / MHz 
 Q(3000.)60722.9222
 Q(2500.)43656.0683
 Q(2000.)29291.6535
 Q(1500.)17766.6099
 Q(1000.)9113.4124
 Q(500.0)3244.5757
 Q(300.0)1606.4109
 Q(225.0)1081.9185
 Q(150.0)613.0490
 Q(75.00)236.6169
 Q(37.50)104.8037
 Q(18.75)52.6134
 Q(9.375)27.7155
detected in ISM/CSMmaybe


Database maintained by Holger S. P. Müller and Sven Thorwirth, programming by D. Roth and F. Schlöder