______________________________________________________________________________ H2O...H35Cl...Ar ______________________________________________________________________________ HYPERFINE STRUCTURE PREDICTION FOR AN ASYMMETRIC TOP WITH ONE QUADRUPOLAR ATOM (First order calculation only) Spin = 3/2 Kappa = -.719000 X.aa = 11.500000 X.bb = -38.400000 X.cc = 26.900000 C(X.aa) C(X.bb) Frequency Relative Intens. 3, 1, 3 <- 2, 0, 2 F.cent = .000000 7/2 <- 5/2 .021111 .147141 -5.407445 .244898 7/2 <- 7/2 .287727 .184601 -3.779832 .040816 5/2 <- 5/2 -.126975 .025412 -2.436040 .052245 5/2 <- 3/2 .063465 .052170 -1.273459 .160000 5/2 <- 7/2 .139641 .062872 -.808427 .002041 9/2 <- 7/2 -.029600 -.076246 2.587464 .357143 3/2 <- 5/2 -.444302 -.235436 3.931256 .002857 3/2 <- 3/2 -.253861 -.208678 5.093837 .040000 3/2 <- 1/2 .012755 -.171218 6.721450 .100000 | | | | | | | | | | | . | . | | 6----------4-----------2-----------0-----------2-----------4-----------6------- Baseline between -6.0 and 7.3 4, 0, 4 <- 3, 1, 3 F.cent = .000000 5/2 <- 3/2 .026727 .099902 -3.528860 .142857 9/2 <- 9/2 .308131 .183859 -3.516684 .023148 7/2 <- 9/2 .196629 .130460 -2.748423 .000661 11/2 <- 9/2 -.009856 .031572 -1.325717 .333333 7/2 <- 5/2 .027388 -.008659 .647469 .191327 5/2 <- 5/2 -.290599 -.160946 2.838436 .022959 9/2 <- 7/2 -.009195 -.076989 2.850612 .254630 7/2 <- 7/2 -.120698 -.130388 3.618873 .030234 5/2 <- 7/2 -.438685 -.282675 5.809840 .000850 | | | | | | | | . | | | | --------3---------2----------1---------0---------1---------2---------3--------- Baseline between -3.9 and 4.0 3, 1, 3 <- 2, 1, 2 F.cent = .000000 7/2 <- 7/2 .282980 .245327 -6.166293 .040816 5/2 <- 7/2 .134894 .123598 -3.194888 .002041 3/2 <- 1/2 -.003861 .041322 -1.631163 .100000 5/2 <- 3/2 .063465 .052170 -1.273459 .160000 9/2 <- 7/2 -.034347 -.015521 .201003 .357143 7/2 <- 5/2 .032980 -.004673 .558707 .244898 5/2 <- 5/2 -.115106 -.126402 3.530112 .052245 3/2 <- 3/2 -.253861 -.208678 5.093837 .040000 3/2 <- 5/2 -.432433 -.387250 9.897408 .002857 | | | | | | | | . | | | | | | ----6------5-----4-----3------2-----1-----0------1-----2------3-----4-----5---- Baseline between -6.7 and 5.7 3, 0, 3 <- 2, 0, 2 F.cent = .000000 7/2 <- 5/2 .003088 .033674 -1.257583 .244898 5/2 <- 5/2 -.132382 -.008628 -1.191082 .052245 3/2 <- 5/2 -.422674 -.099275 -1.048579 .002857 5/2 <- 3/2 .058058 .018130 -.028501 .160000 3/2 <- 3/2 -.232234 -.072518 .114002 .040000 7/2 <- 7/2 .269704 .071135 .370031 .040816 5/2 <- 7/2 .134235 .028832 .436532 .002041 9/2 <- 7/2 -.020588 -.019513 .512533 .357143 3/2 <- 1/2 .034382 -.035058 1.741616 .100000 | | | | | | | | | . | | | .| | ---------1-----------------------0-----------------------1--------------------- Baseline between -1.4 and 1.9 3, 2, 1 <- 2, 2, 0 F.cent = .000000 3/2 <- 1/2 -.234382 .035058 -4.041616 .100000 3/2 <- 3/2 .032234 .072518 -2.414002 .040000 9/2 <- 7/2 -.062745 .019513 -1.470867 .357143 3/2 <- 5/2 .222674 .099275 -1.251421 .002857 5/2 <- 7/2 -.084235 -.028832 .138468 .002041 5/2 <- 3/2 -.008058 -.018130 .603501 .160000 7/2 <- 7/2 -.103038 -.071135 1.546636 .040816 5/2 <- 5/2 .182382 .008628 1.766082 .052245 7/2 <- 5/2 .163579 -.033674 3.174250 .244898 | | | | | | | | | | . . | | | | ----4--------3---------2---------1---------0---------1---------2---------3----- Baseline between -4.4 and 3.5 3, 2, 2 <- 2, 2, 1 F.cent = .000000 3/2 <- 1/2 -.250000 .000000 -2.875000 .100000 7/2 <- 7/2 -.071429 .000000 -.821429 .040816 5/2 <- 7/2 -.071429 .000000 -.821429 .002041 9/2 <- 7/2 -.071429 .000000 -.821429 .357143 5/2 <- 3/2 .000000 .000000 .000000 .160000 3/2 <- 3/2 .000000 .000000 .000000 .040000 7/2 <- 5/2 .178571 .000000 2.053571 .244898 5/2 <- 5/2 .178571 .000000 2.053571 .052245 3/2 <- 5/2 .178571 .000000 2.053571 .002857 | | | | | | | | . | . -3--------------2-------------1--------------0--------------1-------------2---- Baseline between -3.1 and 2.3 3, 1, 2 <- 2, 1, 1 F.cent = .000000 3/2 <- 5/2 -.054542 .368290 -14.769558 .002857 3/2 <- 3/2 -.054542 .189718 -7.912416 .040000 5/2 <- 5/2 .013636 .131142 -4.879039 .052245 9/2 <- 7/2 -.022726 .007621 -.553983 .357143 7/2 <- 5/2 .045452 .020473 -.263463 .244898 3/2 <- 1/2 -.054542 -.060282 1.687584 .100000 5/2 <- 3/2 .013636 -.047430 1.978104 .160000 5/2 <- 7/2 .013636 -.118858 4.720961 .002041 7/2 <- 7/2 .045452 -.229527 9.336537 .040816 | || || || | | || || . | ---8-------6-------4--------2-------0-------2--------4-------6-------8--------0 Baseline between -8.8 and 10.2 4, 1, 4 <- 3, 1, 3 F.cent = .000000 9/2 <- 9/2 .327866 .262443 -6.307344 .023148 7/2 <- 9/2 .205490 .165742 -4.001372 .000661 7/2 <- 5/2 .036249 .026624 -.605481 .191327 5/2 <- 3/2 .004576 .011696 -.396486 .142857 9/2 <- 7/2 .010540 .001595 .059952 .254630 11/2 <- 9/2 -.021133 -.013333 .268946 .333333 7/2 <- 7/2 -.111837 -.095105 2.365924 .030234 5/2 <- 5/2 -.312751 -.249152 5.970810 .022959 5/2 <- 7/2 -.460837 -.370881 8.942214 .000850 | | | | | | | | . | | | | | | -----6-----------4----------2-----------0-----------2----------4-----------6--- Baseline between -6.9 and 6.6 4, 0, 4 <- 3, 0, 3 F.cent = .000000 9/2 <- 9/2 .299120 .127126 -1.441753 .023148 9/2 <- 7/2 .008828 .036478 -1.299250 .254630 7/2 <- 9/2 .187618 .073726 -.673491 .000661 7/2 <- 5/2 .032795 .025381 -.597490 .191327 7/2 <- 7/2 -.102675 -.016921 -.530989 .030234 11/2 <- 9/2 -.018868 -.025161 .749214 .333333 5/2 <- 3/2 .005100 -.036258 1.450974 .142857 5/2 <- 5/2 -.285192 -.126906 1.593477 .022959 5/2 <- 7/2 -.420662 -.169208 1.659978 .000850 | | | | | | | | | . | | | | |. --------------1----------------------0-----------------------1----------------- Baseline between -1.6 and 1.7 4, 2, 3 <- 3, 2, 2 F.cent = .000000 5/2 <- 3/2 -.074214 -.006283 -.612209 .142857 5/2 <- 5/2 -.074214 -.006283 -.612209 .022959 5/2 <- 7/2 -.074214 -.006283 -.612209 .000850 11/2 <- 9/2 -.037782 -.003198 -.311670 .333333 7/2 <- 9/2 .029686 .002513 .244884 .000661 7/2 <- 5/2 .029686 .002513 .244884 .191327 7/2 <- 7/2 .029686 .002513 .244884 .030234 9/2 <- 9/2 .066118 .005597 .545423 .023148 9/2 <- 7/2 .066118 .005597 .545423 .254630 | | | | | | | . | . | -----------------------------------------0------------------------------------- Baseline between -.7 and .6 4, 2, 2 <- 3, 2, 1 F.cent = .000000 5/2 <- 7/2 .001182 .162858 -6.240155 .000850 5/2 <- 5/2 -.017621 .120556 -4.831987 .022959 5/2 <- 3/2 -.057914 .029908 -1.814484 .142857 11/2 <- 9/2 -.026504 .021928 -1.146850 .333333 7/2 <- 7/2 .037133 .019461 -.320274 .030234 7/2 <- 5/2 .018330 -.022841 1.087894 .191327 9/2 <- 7/2 .049740 -.030821 1.755528 .254630 7/2 <- 9/2 -.003159 -.071186 2.697229 .000661 9/2 <- 9/2 .009448 -.121468 4.773031 .023148 | | | | | | | | | | | | | . | --5------4-------3------2-------1------0-------1------2-------3------4-------5- Baseline between -5.3 and 5.3 4, 1, 3 <- 3, 1, 2 F.cent = .000000 5/2 <- 7/2 -.118688 .312318 -13.357943 .000850 5/2 <- 5/2 -.086872 .201649 -8.742367 .022959 7/2 <- 7/2 -.016157 .096411 -3.887974 .030234 9/2 <- 7/2 .019796 .020703 -.567336 .254630 11/2 <- 9/2 -.014558 -.000537 -.146785 .333333 7/2 <- 5/2 .015659 -.014258 .727601 .191327 5/2 <- 3/2 -.018695 -.035498 1.148152 .142857 7/2 <- 9/2 .052021 -.140737 6.002545 .000661 9/2 <- 9/2 .087973 -.216445 9.323184 .023148 | || || || | | || || . | ------8-------6-------4-------2-------0-------2-------4-------6-------8-------0 Baseline between -9.6 and 10.2 5, 1, 5 <- 4, 1, 4 F.cent = .000000 11/2 <- 11/2 .354032 .280350 -6.694070 .014876 9/2 <- 11/2 .249934 .197819 -4.722003 .000275 9/2 <- 7/2 .023311 .018744 -.451685 .207407 11/2 <- 9/2 .005032 .004574 -.117780 .257851 7/2 <- 5/2 .003236 .001909 -.036101 .166667 13/2 <- 11/2 -.015043 -.012260 .297804 .318182 9/2 <- 9/2 -.099066 -.077957 1.854287 .019590 7/2 <- 7/2 -.345764 -.273867 6.540190 .014815 7/2 <- 9/2 -.468140 -.370567 8.846162 .000337 | | | | | | | . . | | | . . -------6----------4----------2---------0----------2----------4----------6------ Baseline between -7.4 and 7.2 5, 0, 5 <- 4, 0, 4 F.cent = .000000 11/2 <- 11/2 .328133 .185854 -3.363259 .014876 9/2 <- 11/2 .230737 .126052 -2.186926 .000275 11/2 <- 9/2 .010146 .033567 -1.172292 .257851 9/2 <- 7/2 .024251 .027164 -.764221 .207407 9/2 <- 9/2 -.087251 -.026235 .004040 .019590 13/2 <- 11/2 -.017182 -.026171 .807375 .318182 7/2 <- 5/2 -.003076 -.032573 1.215446 .166667 7/2 <- 7/2 -.321064 -.184861 3.406413 .014815 7/2 <- 9/2 -.432566 -.238260 4.174674 .000337 | | | | | | | | . . | | . | | . -------3----------2---------1----------0---------1----------2----------3------- Baseline between -3.7 and 3.7