%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % % Dataset 1: List of effective-Hamiltonian (EH) and variationally computed K_c splittings in the (000) and (002) % vibrational states of HDO-16 and HDO-18 up to J = 8 % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % % Notes: % % (a) assignment : rovibrational assignment of a parity pair in the form of % (v_1v_2v_3)[J,K_a,J-K_a/J-K_a+1] % (b) D16(EH) : EH-based K_c splittings for HDO-16, in cm-1, derived from the EH model % in Astrophys. J., 806, 100 (2015) [DOI: 10.1088/0004-637X/806/1/100] % (c) D16(var) : variational (GENIUSH-computed) K_c splittings for HDO-16 in cm-1 % (d) dev% : relative unsigned deviations of D16(var) from D16(EH) in percentages % (e) D18(var) : variational (GENIUSH-computed) K_c splittings for HDO-18 in cm-1 % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Parity pair D16(EH)/cm-1 D16(var)/cm-1[dev%] D18(var)/cm-1 (000)[1,1,0/1] 2.687803045 2.686499004[0.05%] 2.687767602 (000)[2,1,1/2] 8.057628835 8.053721601[0.05%] 8.057684541 (000)[2,2,0/1] 0.342844941 0.342657433[0.05%] 0.348666978 (000)[3,1,2/3] 16.070438678 16.062655485[0.05%] 16.070087808 (000)[3,2,1/2] 1.675702908 1.674790426[0.05%] 1.703173066 (000)[3,3,0/1] 0.027507782 0.027491269[0.06%] 0.028454488 (000)[4,1,3/4] 26.601308166 26.588456167[0.05%] 26.596835145 (000)[4,2,2/3] 4.794225526 4.791639697[0.05%] 4.866903687 (000)[4,3,1/2] 0.190225291 0.190110819[0.06%] 0.196762676 (000)[4,4,0/1] 0.001821895 0.001820674[0.07%] 0.001916023 (000)[5,1,4/5] 39.371357547 39.352417852[0.05%] 39.351129473 (000)[5,2,3/4] 10.358279596 10.352771853[0.05%] 10.497015781 (000)[5,3,2/3] 0.744097306 0.743649806[0.06%] 0.769410545 (000)[5,4,1/2] 0.016229064 0.016218179[0.07%] 0.017072640 (000)[5,5,0/1] 0.000108754 0.000108663[0.08%] 0.000116204 (000)[6,1,5/6] 53.891474297 53.865724007[0.05%] 53.830643130 (000)[6,2,4/5] 18.673459920 18.663695779[0.05%] 18.887023902 (000)[6,3,3/4] 2.149064357 2.147778856[0.06%] 2.220270621 (000)[6,4,2/3] 0.079875049 0.079821584[0.07%] 0.084045993 (000)[6,5,1/2] 0.001183869 0.001182975[0.08%] 0.001265855 (000)[6,6,0/1] 0.000006078 0.000006073[0.09%] 0.000006595 (000)[7,1,6/7] 69.471971795 69.439081670[0.05%] 69.331459534 (000)[7,2,5/6] 29.696118818 29.680858742[0.05%] 29.979653394 (000)[7,3,4/5] 5.057375501 5.054386615[0.06%] 5.216468600 (000)[7,4,3/4] 0.286128143 0.285937626[0.07%] 0.301088012 (000)[7,5,2/3] 0.007002137 0.006997118[0.07%] 0.007492246 (000)[7,6,1/2] 0.000078132 0.000078078[0.07%] 0.000084881 (000)[7,7,0/1] 0.000000324 0.000000331[2.03%] 0.000000348 (000)[8,1,7/8] 85.355838952 85.315862265[0.05%] 85.091640431 (000)[8,2,6/7] 43.142212663 43.120426712[0.05%] 43.477772631 (000)[8,3,5/6] 10.174998158 10.169101621[0.06%] 10.469066112 (000)[8,4,4/5] 0.830072935 0.829525054[0.07%] 0.873261062 (000)[8,5,3/4] 0.029763925 0.029743560[0.07%] 0.031868310 (000)[8,6,2/3] 0.000539088 0.000538849[0.04%] 0.000586350 (000)[8,7,1/2] 0.000004805 0.000004812[0.15%] 0.000005305 (000)[8,8,0/1] 0.000000017 0.000000020[20.48%] 0.000000022 (002)[1,1,0/1] --- 2.822094391 2.824104529 (002)[2,1,1/2] --- 8.459877237 8.466095470 (002)[2,2,0/1] --- 0.431447362 0.439302193 (002)[3,1,2/3] --- 16.858859808 16.870342244 (002)[3,2,1/2] --- 2.090065889 2.126286694 (002)[3,3,0/1] --- 0.041712003 0.043227154 (002)[4,1,3/4] --- 27.838008396 27.850530783 (002)[4,2,2/3] --- 5.881215097 5.973268077 (002)[4,3,1/2] --- 0.287092377 0.297471851 (002)[4,4,0/1] --- 0.003330756 0.003511576 (002)[5,1,4/5] --- 40.995368034 40.992521375 (002)[5,2,3/4] --- 12.429692812 12.597306131 (002)[5,3,2/3] --- 1.112581316 1.152068299 (002)[5,4,1/2] --- 0.029563999 0.031177689 (002)[5,5,0/1] --- 0.000240022 0.000257295 (002)[6,1,5/6] --- 55.655430365 55.602991312 (002)[6,2,4/5] --- 21.892824542 22.139820570 (002)[6,3,3/4] --- 3.160467757 3.267879885 (002)[6,4,2/3] --- 0.144655461 0.152571657 (002)[6,5,1/2] --- 0.002604050 0.002793517 (002)[6,6,0/1] --- 0.000016155 0.000017575 (002)[7,1,6/7] --- 70.957058154 70.807915424 (002)[7,2,5/6] --- 34.059770166 34.374293457 (002)[7,3,4/5] --- 7.246424236 7.473892278 (002)[7,4,3/4] --- 0.513418146 0.541421909 (002)[7,5,2/3] --- 0.015326378 0.016453855 (002)[7,6,1/2] --- 0.000208598 0.000227336 (002)[7,7,0/1] --- 0.000001688 0.000001580 (002)[8,1,7/8] --- 86.122526494 85.836080051 (002)[8,2,6/7] --- 48.471559140 48.824175432 (002)[8,3,5/6] --- 14.078948546 14.471297604 (002)[8,4,4/5] --- 1.468409501 1.547383296 (002)[8,5,3/4] --- 0.064690607 0.069502258 (002)[8,6,2/3] --- 0.001427069 0.001557588 (002)[8,7,1/2] --- 0.000018929 0.000020765 (002)[8,8,0/1] --- 0.000000094 0.000000183