# 7/7/15 7-channel O^7+ + H diabatic potential PCS # from Nolte et al., in preparation (2015) #------------------------------------------------------------------ # Diabatic potential for O^7+(1s ^2S) + H(1s ^2S) # -> O^6+ (1sn'l' ^1L) + H^+; for singlet 4p and 5l states (states 1-3 of 10 channel case are removed) # All quantities are in atomic units (a.u.) # The reduced mass for O-H is 1728.5 a.u. = 0.9482 u # R U44 U55 U66 U77 U88 U99 U10,10 U45 U46 U47 U48 U49 U4,10 U56 U57 U58 U59 U5,10 U67 U68 U69 U6,10 U78 U79 U7,10 U89 U8,10 U9,10 1.000 0.67007E+01 0.69337E+01 0.71930E+01 0.71894E+01 0.73313E+01 0.72597E+01 0.73965E+01 -0.10451E+00 0.71232E-01 -0.63536E-02 0.58007E-01 0.10014E+00 -0.12512E+00 0.99616E-01 -0.72398E-01 -0.12676E-01 0.60005E-01 -0.11000E+00 0.48059E-02 -0.13130E-01 -0.85485E-01 0.22292E-01 -0.29168E-01 -0.10318E-01 -0.85313E-01 0.64149E-01 -0.11590E+00 -0.17759E-01 1.100 0.60793E+01 0.62851E+01 0.65532E+01 0.65572E+01 0.66969E+01 0.66294E+01 0.67594E+01 -0.10246E+00 0.67737E-01 -0.91656E-02 0.57399E-01 0.10133E+00 -0.12327E+00 0.10393E+00 -0.72374E-01 -0.17548E-01 0.61047E-01 -0.11508E+00 0.23795E-02 -0.11801E-01 -0.89823E-01 0.21481E-01 -0.34923E-01 -0.56935E-02 -0.87510E-01 0.63750E-01 -0.11737E+00 -0.15456E-01 1.200 0.55634E+01 0.57416E+01 0.60208E+01 0.60326E+01 0.61680E+01 0.61044E+01 0.62297E+01 -0.98989E-01 0.63067E-01 -0.13277E-01 0.57005E-01 0.10208E+00 -0.12267E+00 0.10674E+00 -0.74548E-01 -0.22629E-01 0.61393E-01 -0.12193E+00 0.23667E-02 -0.10619E-01 -0.93021E-01 0.22246E-01 -0.40463E-01 -0.53235E-03 -0.88033E-01 0.63692E-01 -0.11920E+00 -0.12491E-01 1.300 0.51283E+01 0.52788E+01 0.55706E+01 0.55903E+01 0.57193E+01 0.56602E+01 0.57815E+01 -0.94905E-01 0.58068E-01 -0.17043E-01 0.57014E-01 0.10265E+00 -0.12211E+00 0.10720E+00 -0.80467E-01 -0.29148E-01 0.61152E-01 -0.13124E+00 0.37151E-02 -0.98536E-02 -0.95701E-01 0.23591E-01 -0.46063E-01 0.43563E-02 -0.88091E-01 0.63888E-01 -0.12185E+00 -0.96044E-02 1.400 0.47555E+01 0.48872E+01 0.51863E+01 0.52099E+01 0.53342E+01 0.52798E+01 0.53985E+01 -0.90513E-01 0.53068E-01 -0.21997E-01 0.56570E-01 0.10298E+00 -0.12127E+00 0.10551E+00 -0.84983E-01 -0.35909E-01 0.60057E-01 -0.13740E+00 0.75234E-02 -0.79304E-02 -0.97621E-01 0.25503E-01 -0.51199E-01 0.99623E-02 -0.87929E-01 0.64741E-01 -0.12424E+00 -0.70017E-02 1.500 0.44296E+01 0.45600E+01 0.48464E+01 0.48857E+01 0.50004E+01 0.49472E+01 0.50643E+01 -0.89006E-01 0.53287E-01 -0.22230E-01 0.56846E-01 0.10558E+00 -0.11674E+00 0.10318E+00 -0.86834E-01 -0.39129E-01 0.59600E-01 -0.13844E+00 0.73850E-02 -0.75903E-02 -0.10332E+00 0.22760E-01 -0.54498E-01 0.12412E-01 -0.87117E-01 0.64878E-01 -0.12584E+00 -0.55715E-02 1.600 0.41430E+01 0.42655E+01 0.45468E+01 0.46075E+01 0.47112E+01 0.46538E+01 0.47726E+01 -0.87313E-01 0.55318E-01 -0.19950E-01 0.57006E-01 0.10950E+00 -0.11079E+00 0.10009E+00 -0.82875E-01 -0.40997E-01 0.58112E-01 -0.13904E+00 0.56926E-02 -0.53349E-02 -0.11083E+00 0.19111E-01 -0.53178E-01 0.12576E-01 -0.83111E-01 0.65341E-01 -0.12505E+00 -0.51087E-02 1.700 0.38903E+01 0.40071E+01 0.42787E+01 0.43622E+01 0.44549E+01 0.43940E+01 0.45147E+01 -0.85859E-01 0.58327E-01 -0.17508E-01 0.57225E-01 0.11338E+00 -0.10446E+00 0.97909E-01 -0.79331E-01 -0.41761E-01 0.57616E-01 -0.14022E+00 0.36558E-02 -0.38050E-02 -0.11968E+00 0.15485E-01 -0.52632E-01 0.12376E-01 -0.79487E-01 0.65973E-01 -0.12446E+00 -0.47321E-02 1.800 0.36647E+01 0.37752E+01 0.40433E+01 0.41418E+01 0.42290E+01 0.41654E+01 0.42853E+01 -0.85267E-01 0.60743E-01 -0.15244E-01 0.58025E-01 0.11700E+00 -0.98943E-01 0.92780E-01 -0.72734E-01 -0.39906E-01 0.55849E-01 -0.14211E+00 -0.12519E-03 -0.51003E-02 -0.12514E+00 0.10575E-01 -0.51931E-01 0.10778E-01 -0.76012E-01 0.63780E-01 -0.12233E+00 -0.57029E-02 1.900 0.34624E+01 0.35685E+01 0.38367E+01 0.39395E+01 0.40277E+01 0.39650E+01 0.40788E+01 -0.86274E-01 0.62616E-01 -0.13405E-01 0.59010E-01 0.12057E+00 -0.94789E-01 0.85328E-01 -0.63184E-01 -0.35397E-01 0.53570E-01 -0.14403E+00 -0.87768E-02 -0.11717E-01 -0.12559E+00 0.21316E-02 -0.53121E-01 0.71330E-02 -0.74355E-01 0.58101E-01 -0.11991E+00 -0.82760E-02 2.000 0.32807E+01 0.33823E+01 0.36494E+01 0.37574E+01 0.38456E+01 0.37845E+01 0.38932E+01 -0.87589E-01 0.64664E-01 -0.11941E-01 0.60003E-01 0.12438E+00 -0.91549E-01 0.79158E-01 -0.53360E-01 -0.30356E-01 0.51963E-01 -0.14575E+00 -0.17079E-01 -0.17762E-01 -0.12642E+00 -0.61774E-02 -0.54589E-01 0.36298E-02 -0.72342E-01 0.52981E-01 -0.11726E+00 -0.10741E-01 2.100 0.31164E+01 0.32133E+01 0.34788E+01 0.35920E+01 0.36807E+01 0.36211E+01 0.37256E+01 -0.89658E-01 0.66362E-01 -0.10426E-01 0.61447E-01 0.12802E+00 -0.89193E-01 0.74120E-01 -0.42641E-01 -0.24220E-01 0.50999E-01 -0.14730E+00 -0.25472E-01 -0.24227E-01 -0.12750E+00 -0.13846E-01 -0.56213E-01 -0.38203E-05 -0.70144E-01 0.47762E-01 -0.11460E+00 -0.12942E-01 2.200 0.29676E+01 0.30590E+01 0.33229E+01 0.34413E+01 0.35305E+01 0.34726E+01 0.35740E+01 -0.92461E-01 0.67615E-01 -0.89353E-02 0.63276E-01 0.13145E+00 -0.87742E-01 0.70537E-01 -0.31187E-01 -0.17345E-01 0.50665E-01 -0.14836E+00 -0.33789E-01 -0.30934E-01 -0.12874E+00 -0.20699E-01 -0.58187E-01 -0.36290E-02 -0.67776E-01 0.42619E-01 -0.11212E+00 -0.14777E-01 2.300 0.28323E+01 0.29173E+01 0.31800E+01 0.33030E+01 0.33930E+01 0.33371E+01 0.34363E+01 -0.95956E-01 0.68245E-01 -0.74192E-02 0.65535E-01 0.13456E+00 -0.87170E-01 0.68409E-01 -0.19000E-01 -0.97418E-02 0.50962E-01 -0.14899E+00 -0.42072E-01 -0.37972E-01 -0.12999E+00 -0.26658E-01 -0.60576E-01 -0.72282E-02 -0.65348E-01 0.37502E-01 -0.10990E+00 -0.16177E-01 2.400 0.27089E+01 0.27864E+01 0.30484E+01 0.31754E+01 0.32665E+01 0.32129E+01 0.33105E+01 -0.10002E+00 0.68145E-01 -0.58765E-02 0.68180E-01 0.13726E+00 -0.87381E-01 0.67684E-01 -0.61548E-02 -0.14892E-02 0.51830E-01 -0.14924E+00 -0.50321E-01 -0.45326E-01 -0.13110E+00 -0.31751E-01 -0.63441E-01 -0.10755E-01 -0.62949E-01 0.32438E-01 -0.10800E+00 -0.17126E-01 2.500 0.25960E+01 0.26647E+01 0.29272E+01 0.30572E+01 0.31496E+01 0.30988E+01 0.31953E+01 -0.10450E+00 0.67236E-01 -0.43149E-02 0.71120E-01 0.13946E+00 -0.88231E-01 0.68216E-01 0.72706E-02 0.73668E-02 0.53192E-01 -0.14925E+00 -0.58547E-01 -0.52960E-01 -0.13193E+00 -0.36091E-01 -0.66826E-01 -0.14186E-01 -0.60636E-01 0.27457E-01 -0.10643E+00 -0.17666E-01 2.550 0.25432E+01 0.26070E+01 0.28701E+01 0.30012E+01 0.30944E+01 0.30453E+01 0.31413E+01 -0.10686E+00 0.66466E-01 -0.35423E-02 0.72630E-01 0.14034E+00 -0.88796E-01 0.68894E-01 0.14166E-01 0.11987E-01 0.54021E-01 -0.14919E+00 -0.62651E-01 -0.56832E-01 -0.13217E+00 -0.38076E-01 -0.68724E-01 -0.15860E-01 -0.59519E-01 0.25039E-01 -0.10577E+00 -0.17858E-01 2.600 0.24925E+01 0.25512E+01 0.28152E+01 0.29471E+01 0.30411E+01 0.29940E+01 0.30894E+01 -0.10926E+00 0.65479E-01 -0.27934E-02 0.74101E-01 0.14105E+00 -0.89382E-01 0.69809E-01 0.21156E-01 0.16735E-01 0.54945E-01 -0.14913E+00 -0.66743E-01 -0.60714E-01 -0.13225E+00 -0.39983E-01 -0.70783E-01 -0.17516E-01 -0.58393E-01 0.22684E-01 -0.10516E+00 -0.18042E-01 2.650 0.24437E+01 0.24971E+01 0.27625E+01 0.28948E+01 0.29896E+01 0.29451E+01 0.30397E+01 -0.11179E+00 0.64326E-01 -0.20794E-02 0.75253E-01 0.14147E+00 -0.89619E-01 0.70957E-01 0.28219E-01 0.21410E-01 0.55868E-01 -0.14885E+00 -0.70816E-01 -0.64359E-01 -0.13199E+00 -0.42193E-01 -0.72991E-01 -0.19140E-01 -0.57276E-01 0.20595E-01 -0.10462E+00 -0.18573E-01 2.700 0.23965E+01 0.24446E+01 0.27119E+01 0.28443E+01 0.29394E+01 0.28987E+01 0.29918E+01 -0.11448E+00 0.63006E-01 -0.14627E-02 0.75696E-01 0.14147E+00 -0.89025E-01 0.72323E-01 0.35296E-01 0.26003E-01 0.56836E-01 -0.14843E+00 -0.74831E-01 -0.67575E-01 -0.13122E+00 -0.44933E-01 -0.75398E-01 -0.20760E-01 -0.56042E-01 0.18826E-01 -0.10379E+00 -0.19575E-01 2.800 0.23067E+01 0.23437E+01 0.26162E+01 0.27479E+01 0.28425E+01 0.28123E+01 0.29002E+01 -0.12035E+00 0.59557E-01 -0.35889E-03 0.74856E-01 0.14011E+00 -0.85778E-01 0.75520E-01 0.49609E-01 0.34907E-01 0.58792E-01 -0.14724E+00 -0.82968E-01 -0.73633E-01 -0.12865E+00 -0.51271E-01 -0.80800E-01 -0.24148E-01 -0.53245E-01 0.15553E-01 -0.10099E+00 -0.22298E-01 2.900 0.22218E+01 0.22531E+01 0.25349E+01 0.26635E+01 0.27561E+01 0.27335E+01 0.28114E+01 -0.12491E+00 0.54580E-01 -0.87055E-03 0.72210E-01 0.13882E+00 -0.82734E-01 0.73038E-01 0.56836E-01 0.38087E-01 0.59313E-01 -0.14887E+00 -0.85504E-01 -0.73768E-01 -0.12202E+00 -0.58485E-01 -0.81258E-01 -0.25054E-01 -0.50862E-01 0.14821E-01 -0.97763E-01 -0.24003E-01 3.000 0.21409E+01 0.21822E+01 0.24626E+01 0.25897E+01 0.26791E+01 0.26594E+01 0.27223E+01 -0.12770E+00 0.50096E-01 -0.22871E-02 0.69302E-01 0.13899E+00 -0.80463E-01 0.64516E-01 0.53256E-01 0.33640E-01 0.58794E-01 -0.15156E+00 -0.85159E-01 -0.70454E-01 -0.11367E+00 -0.68385E-01 -0.77361E-01 -0.24234E-01 -0.51929E-01 0.15448E-01 -0.96101E-01 -0.24075E-01 3.100 0.20653E+01 0.21182E+01 0.23945E+01 0.25210E+01 0.26074E+01 0.25897E+01 0.26382E+01 -0.12951E+00 0.45955E-01 -0.37067E-02 0.66594E-01 0.13925E+00 -0.77985E-01 0.54130E-01 0.48474E-01 0.28086E-01 0.57063E-01 -0.15381E+00 -0.84205E-01 -0.67122E-01 -0.10631E+00 -0.78090E-01 -0.73177E-01 -0.23182E-01 -0.53459E-01 0.15890E-01 -0.94629E-01 -0.24028E-01 3.200 0.19946E+01 0.20611E+01 0.23301E+01 0.24565E+01 0.25399E+01 0.25243E+01 0.25583E+01 -0.13052E+00 0.41327E-01 -0.54389E-02 0.63810E-01 0.13932E+00 -0.75735E-01 0.43195E-01 0.42736E-01 0.22072E-01 0.54952E-01 -0.15566E+00 -0.83603E-01 -0.64398E-01 -0.99304E-01 -0.87885E-01 -0.69373E-01 -0.22083E-01 -0.55718E-01 0.16192E-01 -0.93657E-01 -0.23747E-01 3.300 0.19284E+01 0.20091E+01 0.22691E+01 0.23962E+01 0.24765E+01 0.24626E+01 0.24828E+01 -0.13058E+00 0.36571E-01 -0.73315E-02 0.61155E-01 0.13929E+00 -0.73565E-01 0.30894E-01 0.36212E-01 0.15630E-01 0.52161E-01 -0.15786E+00 -0.82680E-01 -0.61970E-01 -0.93056E-01 -0.97344E-01 -0.65592E-01 -0.20994E-01 -0.57973E-01 0.16259E-01 -0.92810E-01 -0.23461E-01 3.400 0.18666E+01 0.19621E+01 0.22109E+01 0.23394E+01 0.24167E+01 0.24043E+01 0.24115E+01 -0.12977E+00 0.31598E-01 -0.94057E-02 0.58644E-01 0.13914E+00 -0.71619E-01 0.18078E-01 0.29268E-01 0.91470E-02 0.48997E-01 -0.16007E+00 -0.81906E-01 -0.60130E-01 -0.87456E-01 -0.10654E+00 -0.62118E-01 -0.19988E-01 -0.60399E-01 0.16099E-01 -0.92251E-01 -0.23137E-01 3.500 0.18088E+01 0.19194E+01 0.21554E+01 0.22860E+01 0.23604E+01 0.23494E+01 0.23442E+01 -0.12807E+00 0.26576E-01 -0.11596E-01 0.56375E-01 0.13894E+00 -0.69887E-01 0.47978E-02 0.22068E-01 0.27333E-02 0.45451E-01 -0.16233E+00 -0.81168E-01 -0.58781E-01 -0.82577E-01 -0.11535E+00 -0.58870E-01 -0.19077E-01 -0.62835E-01 0.15718E-01 -0.91901E-01 -0.22827E-01 3.600 0.17546E+01 0.18804E+01 0.21022E+01 0.22354E+01 0.23071E+01 0.22972E+01 0.22806E+01 -0.12552E+00 0.21585E-01 -0.13858E-01 0.54399E-01 0.13870E+00 -0.68391E-01 -0.86382E-02 0.14812E-01 -0.34520E-02 0.41626E-01 -0.16457E+00 -0.80519E-01 -0.57919E-01 -0.78393E-01 -0.12369E+00 -0.55868E-01 -0.18285E-01 -0.65220E-01 0.15136E-01 -0.91743E-01 -0.22547E-01 3.700 0.17038E+01 0.18447E+01 0.20512E+01 0.21875E+01 0.22567E+01 0.22477E+01 0.22206E+01 -0.12221E+00 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