W: (H2O)2HBr, r* -> A(5,3,4) modified to reproduce HBr.a=38.34 ! ! This data set has the same atom numbering as for (H2O)2HCl ! ! The ab initio quadrupolar angle theta.za=37.82 ! ab initio structural angle HBr.a =36.78 delta=1.04 ! ! Experimental quadrupolar angle for 79Br species = 39.38 ! Predicted experimental structural angle = 38.34 ! ! The HBr.a angle is reproduced by fixing A(5.3.4) ! !--------------------- ! ! r0 parameters for H2O and HBr ! 12 1 0 0 0 .000000 .000000 .000000 .0000010 2 1 0 0 .500000 .000000 .000000 .0000010 3 2 1 0 .500000 90.000000 .000000 78.9183290 4 3 2 1 1.424260 90.000000 90.000000 1.0078252 5 3 4 2 3.24170 9.615 180.000000 15.9949150 6 5 3 2 .965000 91.162772 180.000000 1.0078252 7 5 6 3 .965000 104.780000 156.577 1.0078252 8 5 3 2 2.818 71.6564 180.000000 15.9949150 9 8 5 3 .965000 94.213313 .000000 1.0078252 10 8 9 3 .965000 104.780000 -156.577 1.0078252 11 8 9 3 .5 52.39 -156.577 0.0000001 12 5 6 3 .5 52.39 156.577 0.0000001 NO OF PARAMETERS TO BE FITTED: 9 atom no., parameter no. 5 1 atom no., parameter no. 8 1 atom no., parameter no. 8 2 atom no., parameter no. 6 2 atom no., parameter no. 9 2 atom no., parameter no. 10 3 1 -125. -7 atom no., parameter no. FIX-6 6 3 0.0 7 910 atom no., parameter no. FIX-6 4 0 0.0 atom no., parameter no. FIX-4 1 0 0.0 ! ! W state constants with inertial contributions from VIBCA for 0.81f scaled ! MP2/aug-cc-pVDZ calculation ! NO OF CONSTANTS TO BE FITTED: 21 constant,species,value 1 1 6770.086 0.219638 79Br constant,species,value 2 1 2077.0681 0.715066 constant,species,value 3 1 1591.8808 0.317766 constant,species,value 1 2 6769.583 0.219148 81Br constant,species,value 2 2 2061.2659 0.718055 constant,species,value 3 2 1582.5528 0.319659 constant,species,value 1 3 6750.4262 0.212066 O..DO 79Br constant,species,value 2 3 2032.7347 0.713874 constant,species,value 3 3 1564.9223 0.310332 constant,species,value 1 4 6402.55 0.233257 O..H18O 79Br constant,species,value 2 4 2018.3545 0.726003 constant,species,value 3 4 1536.7898 0.316727 constant,species,value 1 5 6402.595 0.232708 O..H18O 81Br constant,species,value 2 5 2002.3819 0.729162 constant,species,value 3 5 1527.4881 0.318657 constant,species,value 1 6 6510.57 0.227336 18O..HO 79Br constant,species,value 2 6 1985.768 0.739692 constant,species,value 3 6 1523.897 0.334749 constant,species,value 1 7 6509.60 0.226843 18O..HO 81Br constant,species,value 2 7 1970.1566 0.742871 constant,species,value 3 7 1514.6597 0.336807 ! ! 81Br ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 3 4 80.916292 ! ! O..DO 79Br ! NO OF CHANGES FROM PARENT SP.: 2 atom no.,parameter no.,value 6 4 2.0141018 atom no.,parameter no.,value 8 1 -0.00468 ! ! O..H18O 79Br ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 5 4 17.999160 ! ! O..H18O 81Br ! NO OF CHANGES FROM PARENT SP.: 2 atom no.,parameter no.,value 5 4 17.999160 atom no.,parameter no.,value 3 4 80.916292 ! ! 18O..HO 79Br ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 8 4 17.999160 ! ! 18O..HO 81Br ! NO OF CHANGES FROM PARENT SP.: 2 atom no.,parameter no.,value 8 4 17.999160 atom no.,parameter no.,value 3 4 80.916292