# 7/7/15 5-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 5p-5g states (states 1-5 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 U66 U77 U88 U99 U10,10 U67 U68 U69 U6,10 U78 U79 U7,10 U89 U8,10 U9,10 1.000 0.66488E+01 0.66453E+01 0.67872E+01 0.67156E+01 0.68523E+01 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 0.60090E+01 0.60131E+01 0.61528E+01 0.60853E+01 0.62152E+01 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 0.54767E+01 0.54884E+01 0.56238E+01 0.55603E+01 0.56855E+01 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 0.50265E+01 0.50461E+01 0.51752E+01 0.51161E+01 0.52374E+01 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 0.46422E+01 0.46658E+01 0.47901E+01 0.47356E+01 0.48544E+01 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 0.43023E+01 0.43416E+01 0.44562E+01 0.44030E+01 0.45202E+01 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 0.40027E+01 0.40634E+01 0.41670E+01 0.41097E+01 0.42285E+01 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 0.37346E+01 0.38181E+01 0.39108E+01 0.38498E+01 0.39706E+01 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 0.34992E+01 0.35976E+01 0.36849E+01 0.36212E+01 0.37412E+01 -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 0.32926E+01 0.33954E+01 0.34835E+01 0.34209E+01 0.35347E+01 -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 0.31052E+01 0.32132E+01 0.33015E+01 0.32404E+01 0.33490E+01 -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 0.29346E+01 0.30479E+01 0.31366E+01 0.30770E+01 0.31814E+01 -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 0.27787E+01 0.28971E+01 0.29863E+01 0.29285E+01 0.30298E+01 -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 0.26358E+01 0.27589E+01 0.28489E+01 0.27929E+01 0.28921E+01 -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 0.25043E+01 0.26313E+01 0.27223E+01 0.26687E+01 0.27664E+01 -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 0.23830E+01 0.25130E+01 0.26055E+01 0.25547E+01 0.26512E+01 -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 0.23259E+01 0.24570E+01 0.25503E+01 0.25012E+01 0.25971E+01 -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 0.22711E+01 0.24029E+01 0.24970E+01 0.24499E+01 0.25453E+01 -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 0.22183E+01 0.23506E+01 0.24455E+01 0.24010E+01 0.24956E+01 -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 0.21677E+01 0.23001E+01 0.23953E+01 0.23546E+01 0.24476E+01 -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 0.20720E+01 0.22038E+01 0.22984E+01 0.22682E+01 0.23561E+01 -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 0.19908E+01 0.21194E+01 0.22119E+01 0.21893E+01 0.22672E+01 -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 0.19185E+01 0.20455E+01 0.21349E+01 0.21153E+01 0.21781E+01 -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 0.18504E+01 0.19769E+01 0.20632E+01 0.20456E+01 0.20940E+01 -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 0.17860E+01 0.19124E+01 0.19957E+01 0.19801E+01 0.20142E+01 -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 0.17249E+01 0.18521E+01 0.19324E+01 0.19184E+01 0.19387E+01 -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 0.16667E+01 0.17953E+01 0.18726E+01 0.18602E+01 0.18673E+01 -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 0.16112E+01 0.17418E+01 0.18163E+01 0.18052E+01 0.18000E+01 -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 0.15580E+01 0.16913E+01 0.17629E+01 0.17531E+01 0.17364E+01 -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 0.15071E+01 0.16434E+01 0.17126E+01 0.17036E+01 0.16765E+01 -0.79930E-01 -0.57470E-01 -0.74860E-01 -0.13150E+00 -0.53072E-01 -0.17597E-01 -0.67497E-01 0.14383E-01 -0.91743E-01 -0.22298E-01 3.800 0.14583E+01 0.15980E+01 0.16649E+01 0.16566E+01 0.16200E+01 -0.79392E-01 -0.57359E-01 -0.71911E-01 -0.13872E+00 -0.50451E-01 -0.16997E-01 -0.69620E-01 0.13497E-01 -0.91880E-01 -0.22066E-01 3.900 0.14114E+01 0.15548E+01 0.16197E+01 0.16117E+01 0.15669E+01 -0.78887E-01 -0.57533E-01 -0.69464E-01 -0.14529E+00 -0.47995E-01 -0.16477E-01 -0.71529E-01 0.12501E-01 -0.92098E-01 -0.21858E-01 4.000 0.13667E+01 0.15138E+01 0.15770E+01 0.15691E+01 0.15170E+01 -0.78410E-01 -0.57937E-01 -0.67453E-01 -0.15116E+00 -0.45692E-01 -0.16025E-01 -0.73187E-01 0.11412E-01 -0.92361E-01 -0.21667E-01 4.100 0.13240E+01 0.14748E+01 0.15364E+01 0.15285E+01 0.14700E+01 -0.77944E-01 -0.58450E-01 -0.65760E-01 -0.15637E+00 -0.43509E-01 -0.15615E-01 -0.74597E-01 0.10284E-01 -0.92631E-01 -0.21477E-01 4.200 0.12833E+01 0.14376E+01 0.14979E+01 0.14898E+01 0.14259E+01 -0.77476E-01 -0.59085E-01 -0.64352E-01 -0.16085E+00 -0.41447E-01 -0.15259E-01 -0.75715E-01 0.90959E-02 -0.92883E-01 -0.21286E-01 4.300 0.12444E+01 0.14021E+01 0.14613E+01 0.14528E+01 0.13846E+01 -0.76998E-01 -0.59851E-01 -0.63211E-01 -0.16455E+00 -0.39511E-01 -0.14967E-01 -0.76509E-01 0.78269E-02 -0.93099E-01 -0.21090E-01 4.400 0.12074E+01 0.13682E+01 0.14264E+01 0.14174E+01 0.13458E+01 -0.76479E-01 -0.60660E-01 -0.62241E-01 -0.16755E+00 -0.37670E-01 -0.14722E-01 -0.77010E-01 0.65117E-02 -0.93249E-01 -0.20891E-01 4.500 0.11722E+01 0.13358E+01 0.13931E+01 0.13836E+01 0.13092E+01 -0.75889E-01 -0.61424E-01 -0.61353E-01 -0.16994E+00 -0.35898E-01 -0.14509E-01 -0.77251E-01 0.51882E-02 -0.93302E-01 -0.20704E-01 4.600 0.11387E+01 0.13048E+01 0.13611E+01 0.13513E+01 0.12750E+01 -0.75234E-01 -0.62279E-01 -0.60621E-01 -0.17160E+00 -0.34245E-01 -0.14364E-01 -0.77167E-01 0.38080E-02 -0.93281E-01 -0.20588E-01 4.700 0.11078E+01 0.12750E+01 0.13311E+01 0.13209E+01 0.12411E+01 -0.74330E-01 -0.61927E-01 -0.59020E-01 -0.17388E+00 -0.32303E-01 -0.13992E-01 -0.77353E-01 0.30217E-02 -0.92961E-01 -0.20655E-01 4.800 0.10793E+01 0.12465E+01 0.13021E+01 0.12927E+01 0.12083E+01 -0.73230E-01 -0.60831E-01 -0.56666E-01 -0.17646E+00 -0.30236E-01 -0.13508E-01 -0.77584E-01 0.27969E-02 -0.92125E-01 -0.21403E-01 4.900 0.10525E+01 0.12192E+01 0.12727E+01 0.12665E+01 0.11759E+01 -0.72009E-01 -0.60025E-01 -0.54126E-01 -0.17829E+00 -0.28236E-01 -0.13035E-01 -0.77602E-01 0.23210E-02 -0.89545E-01 -0.22344E-01 5.000 0.10277E+01 0.11930E+01 0.12438E+01 0.12418E+01 0.11438E+01 -0.70573E-01 -0.58740E-01 -0.51012E-01 -0.18008E+00 -0.26096E-01 -0.12404E-01 -0.77712E-01 0.19661E-02 -0.86083E-01 -0.23323E-01 5.010 0.10253E+01 0.11904E+01 0.12410E+01 0.12394E+01 0.11406E+01 -0.70423E-01 -0.58617E-01 -0.50703E-01 -0.18021E+00 -0.25884E-01 -0.12339E-01 -0.77713E-01 0.19179E-02 -0.85714E-01 -0.23403E-01 5.020 0.10229E+01 0.11879E+01 0.12381E+01 0.12370E+01 0.11375E+01 -0.70271E-01 -0.58494E-01 -0.50394E-01 -0.18034E+00 -0.25672E-01 -0.12273E-01 -0.77713E-01 0.18675E-02 -0.85342E-01 -0.23479E-01 5.030 0.10205E+01 0.11853E+01 0.12353E+01 0.12346E+01 0.11344E+01 -0.70119E-01 -0.58372E-01 -0.50085E-01 -0.18047E+00 -0.25462E-01 -0.12208E-01 -0.77711E-01 0.18150E-02 -0.84966E-01 -0.23551E-01 5.040 0.10181E+01 0.11828E+01 0.12325E+01 0.12323E+01 0.11313E+01 -0.69965E-01 -0.58250E-01 -0.49777E-01 -0.18058E+00 -0.25251E-01 -0.12141E-01 -0.77707E-01 0.17603E-02 -0.84586E-01 -0.23619E-01 5.050 0.10158E+01 0.11802E+01 0.12297E+01 0.12299E+01 0.11281E+01 -0.69810E-01 -0.58129E-01 -0.49468E-01 -0.18069E+00 -0.25041E-01 -0.12075E-01 -0.77702E-01 0.17032E-02 -0.84204E-01 -0.23684E-01 5.060 0.10135E+01 0.11777E+01 0.12269E+01 0.12275E+01 0.11250E+01 -0.69654E-01 -0.58009E-01 -0.49161E-01 -0.18079E+00 -0.24832E-01 -0.12007E-01 -0.77695E-01 0.16438E-02 -0.83818E-01 -0.23745E-01 5.070 0.10111E+01 0.11752E+01 0.12241E+01 0.12252E+01 0.11220E+01 -0.69497E-01 -0.57890E-01 -0.48853E-01 -0.18088E+00 -0.24622E-01 -0.11940E-01 -0.77686E-01 0.15818E-02 -0.83429E-01 -0.23802E-01 5.080 0.10088E+01 0.11727E+01 0.12213E+01 0.12229E+01 0.11189E+01 -0.69339E-01 -0.57771E-01 -0.48546E-01 -0.18097E+00 -0.24413E-01 -0.11871E-01 -0.77675E-01 0.15174E-02 -0.83037E-01 -0.23854E-01 5.090 0.10065E+01 0.11702E+01 0.12185E+01 0.12205E+01 0.11158E+01 -0.69180E-01 -0.57653E-01 -0.48239E-01 -0.18104E+00 -0.24205E-01 -0.11803E-01 -0.77663E-01 0.14506E-02 -0.82643E-01 -0.23903E-01 5.100 0.10042E+01 0.11678E+01 0.12157E+01 0.12182E+01 0.11127E+01 -0.69020E-01 -0.57537E-01 -0.47933E-01 -0.18111E+00 -0.23997E-01 -0.11734E-01 -0.77649E-01 0.13815E-02 -0.82245E-01 -0.23947E-01 5.110 0.10020E+01 0.11653E+01 0.12130E+01 0.12159E+01 0.11097E+01 -0.68859E-01 -0.57420E-01 -0.47627E-01 -0.18118E+00 -0.23790E-01 -0.11664E-01 -0.77633E-01 0.13100E-02 -0.81844E-01 -0.23987E-01 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