# Spherical average V_000 of the H4 surface for H2-size r1 = r2 = 1.449 bohrs. # SK = J. Schaefer and W.E. Kohler, Z. Phys. D 13, 217 (1989). # BMKP = A.I. Boothroyd, P.G. Martin, W.J. Keogh, and M.R. Peterson, # J. Chem. Phys., 116, 666-689 (2002). # Note that the BMKP surface should be more accurate for R < 5 bohrs, roughly. # # For the SK surface, the anisotropic terms are also given. # For the BMKP surface, V_000 was integrated numerically, and is only presented # out to R = 9.0 bohrs; |dV/V| gives the absolute fractional difference # between the maximum and minimum values of the BMKP H4 surface over all # points used in the integral (giving a measure of the BMKP anisotropy). # # ==========............................................ ==========........ # R V_000(SK) V_202(SK) V_220(SK) V_222(SK) V_224(SK) V_000(BMKP) |dV/V| #==== ========== ---------- ---------- ---------- ---------- ========== ------- 2.0 2.2220E-1 6.3286E-3 1.8104E-3 -1.1466E-3 4.5157E-3 2.1129E-1 7.7E-01 2.1 1.8839E-1 5.3968E-3 1.4107E-3 -8.9589E-4 3.7475E-3 1.8023E-1 7.2E-01 2.2 1.5971E-1 4.6017E-3 1.0990E-3 -6.9983E-4 3.1095E-3 1.5389E-1 6.8E-01 2.3 1.3537E-1 3.9232E-3 8.5606E-4 -5.4656E-4 2.5798E-3 1.3144E-1 6.4E-01 2.4 1.1473E-1 3.3443E-3 6.6666E-4 -4.2678E-4 2.1400E-3 1.1226E-1 6.0E-01 2.5 9.7220E-2 2.8505E-3 5.1906E-4 -3.3318E-4 1.7748E-3 9.5828E-2 5.7E-01 2.6 8.2372E-2 2.4292E-3 4.0406E-4 -2.6005E-4 1.4718E-3 8.1743E-2 5.4E-01 2.7 6.9783E-2 2.0700E-3 3.1447E-4 -2.0294E-4 1.2203E-3 6.9653E-2 5.2E-01 2.8 5.9110E-2 1.7636E-3 2.4470E-4 -1.5833E-4 1.0116E-3 5.9268E-2 5.0E-01 2.9 5.0064E-2 1.5024E-3 1.9038E-4 -1.2352E-4 8.3854E-4 5.0340E-2 4.8E-01 3.0 4.2390E-2 1.2796E-3 1.4803E-4 -9.6311E-5 6.9491E-4 4.2665E-2 4.6E-01 3.1 3.5826E-2 1.0881E-3 1.1467E-4 -7.5152E-5 5.7707E-4 3.6068E-2 4.5E-01 3.2 3.0188E-2 9.2246E-4 8.7983E-5 -5.8604E-5 4.8075E-4 3.0406E-2 4.4E-01 3.3 2.5378E-2 7.7993E-4 6.6725E-5 -4.5614E-5 4.0170E-4 2.5554E-2 4.4E-01 3.4 2.1294E-2 6.5769E-4 4.9854E-5 -3.5389E-5 3.3657E-4 2.1408E-2 4.4E-01 3.5 1.7836E-2 5.5321E-4 3.6533E-5 -2.7333E-5 2.8278E-4 1.7876E-2 4.4E-01 3.6 1.4914E-2 4.6414E-4 2.6083E-5 -2.0989E-5 2.3824E-4 1.4879E-2 4.5E-01 3.7 1.2451E-2 3.8842E-4 1.7951E-5 -1.6003E-5 2.0129E-4 1.2347E-2 4.5E-01 3.8 1.0378E-2 3.2415E-4 1.1607E-5 -1.2053E-5 1.7049E-4 1.0216E-2 4.6E-01 3.9 8.6264E-3 2.6988E-4 6.9747E-6 -9.0829E-6 1.4507E-4 8.4323E-3 4.7E-01 4.0 7.1186E-3 2.2490E-4 4.6418E-6 -7.4079E-6 1.2515E-4 6.9444E-3 4.8E-01 4.1 5.8213E-3 1.8785E-4 4.0932E-6 -6.7332E-6 1.0972E-4 5.7074E-3 4.9E-01 4.2 4.7402E-3 1.5677E-4 3.8530E-6 -6.2384E-6 9.6767E-5 4.6815E-3 4.9E-01 4.3 3.8528E-3 1.3042E-4 3.4351E-6 -5.6592E-6 8.5413E-5 3.8315E-3 4.9E-01 4.4 3.1217E-3 1.0818E-4 3.0137E-6 -5.0959E-6 7.5562E-5 3.1272E-3 4.9E-01 4.5 2.5193E-3 8.9435E-5 2.6104E-6 -4.5624E-6 6.6999E-5 2.5430E-3 4.8E-01 4.6 2.0234E-3 7.3654E-5 2.2371E-6 -4.0664E-6 5.9542E-5 2.0575E-3 4.8E-01 4.7 1.6155E-3 6.0392E-5 1.8997E-6 -3.6114E-6 5.3036E-5 1.6535E-3 5.0E-01 4.8 1.2811E-3 4.9303E-5 1.6019E-6 -3.2003E-6 4.7352E-5 1.3170E-3 5.3E-01 4.9 1.0043E-3 3.9886E-5 1.3335E-6 -2.8217E-6 4.2364E-5 1.0368E-3 5.5E-01 5.0 7.7178E-4 3.1687E-5 1.0795E-6 -2.4618E-6 3.7972E-5 8.0401E-4 5.8E-01 5.1 5.7972E-4 2.4729E-5 8.4995E-7 -2.1341E-6 3.4110E-5 6.1142E-4 6.1E-01 5.2 4.2567E-4 1.9063E-5 6.5872E-7 -1.8518E-6 3.0720E-5 4.5310E-4 6.6E-01 5.3 3.0276E-4 1.4471E-5 4.9861E-7 -1.6083E-6 2.7736E-5 3.2406E-4 7.4E-01 5.4 2.0450E-4 1.0727E-5 3.5861E-7 -1.3953E-6 2.5099E-5 2.1998E-4 8.4E-01 5.5 1.2547E-4 7.6356E-6 2.2336E-7 -1.2031E-6 2.2761E-5 1.3705E-4 9.8E-01 5.6 6.3058E-5 5.1358E-6 1.0544E-7 -1.0346E-6 2.0703E-5 7.1863E-5 1.1E+00 5.7 1.5001E-5 3.1712E-6 1.6344E-8 -8.9267E-7 1.8905E-5 2.1390E-5 1.4E+00 5.8 -2.2505E-5 1.7445E-6 -5.1097E-8 -8.1799E-7 1.8320E-5 -1.7054E-5 1.6E+00 5.9 -5.1408E-5 5.5309E-7 -1.0950E-7 -7.2885E-7 1.7293E-5 -4.5805E-5 2.0E+00 6.0 -7.3355E-5 -4.5526E-7 -1.7257E-7 -6.2326E-7 1.5895E-5 -6.6859E-5 1.7E+00 6.1 -8.9190E-5 -1.2379E-6 -2.2351E-7 -5.2750E-7 1.4542E-5 -8.1878E-5 1.4E+00 6.2 -9.9894E-5 -1.8068E-6 -2.5597E-7 -4.4948E-7 1.3354E-5 -9.2219E-5 1.3E+00 6.3 -1.0657E-4 -2.2055E-6 -2.7366E-7 -3.8627E-7 1.2311E-5 -9.8963E-5 1.1E+00 6.4 -1.1021E-4 -2.4777E-6 -2.8713E-7 -3.3160E-7 1.1368E-5 -1.0296E-4 1.0E+00 6.5 -1.1165E-4 -2.6584E-6 -3.1459E-7 -2.7816E-7 1.0511E-5 -1.0485E-4 9.4E-01 6.6 -1.1127E-4 -2.7595E-6 -3.3452E-7 -2.3250E-7 9.7315E-6 -1.0514E-4 8.6E-01 6.7 -1.0943E-4 -2.7946E-6 -3.3810E-7 -1.9695E-7 9.0231E-6 -1.0420E-4 8.0E-01 6.8 -1.0652E-4 -2.7803E-6 -3.3139E-7 -1.6885E-7 8.3777E-6 -1.0231E-4 7.4E-01 6.9 -1.0288E-4 -2.7297E-6 -3.2450E-7 -1.4467E-7 7.7877E-6 -9.9704E-5 7.0E-01 7.0 -9.8782E-5 -2.6541E-6 -3.3855E-7 -1.1787E-7 7.2454E-6 -9.6539E-5 6.6E-01 7.1 -9.4356E-5 -2.5592E-6 -3.4981E-7 -9.4557E-8 6.7485E-6 -9.2958E-5 6.2E-01 7.2 -8.9732E-5 -2.4508E-6 -3.4620E-7 -7.7707E-8 6.2936E-6 -8.9072E-5 5.9E-01 7.3 -8.5027E-5 -2.3339E-6 -3.3399E-7 -6.5258E-8 5.8761E-6 -8.4973E-5 5.7E-01 7.4 -8.0332E-5 -2.2124E-6 -3.1609E-7 -5.6131E-8 5.4923E-6 -8.0740E-5 5.5E-01 7.5 -7.5708E-5 -2.0893E-6 -2.9464E-7 -4.9511E-8 5.1390E-6 -7.6436E-5 5.3E-01 7.6 -7.1208E-5 -1.9669E-6 -2.7135E-7 -4.4720E-8 4.8130E-6 -7.2117E-5 5.2E-01 7.7 -6.6865E-5 -1.8468E-6 -2.4738E-7 -4.1270E-8 4.5120E-6 -6.7829E-5 5.1E-01 7.8 -6.2703E-5 -1.7304E-6 -2.2283E-7 -3.8983E-8 4.2335E-6 -6.3608E-5 4.9E-01 7.9 -5.8735E-5 -1.6180E-6 -2.0309E-7 -3.6304E-8 3.9755E-6 -5.9486E-5 4.8E-01 8.0 -5.4966E-5 -1.5093E-6 -1.9821E-7 -3.0477E-8 3.7364E-6 -5.5487E-5 4.7E-01 8.1 -5.1404E-5 -1.4059E-6 -1.9698E-7 -2.4345E-8 3.5148E-6 -5.1630E-5 4.6E-01 8.2 -4.8052E-5 -1.3088E-6 -1.9042E-7 -2.0216E-8 3.3091E-6 -4.7930E-5 4.4E-01 8.3 -4.4904E-5 -1.2178E-6 -1.8074E-7 -1.7447E-8 3.1178E-6 -4.4398E-5 4.3E-01 8.4 -4.1954E-5 -1.1327E-6 -1.6911E-7 -1.5679E-8 2.9398E-6 -4.1039E-5 4.1E-01 8.5 -3.9194E-5 -1.0534E-6 -1.5642E-7 -1.4631E-8 2.7738E-6 -3.7858E-5 4.0E-01 8.6 -3.6617E-5 -9.7946E-7 -1.4329E-7 -1.4092E-8 2.6190E-6 -3.4856E-5 4.0E-01 8.7 -3.4212E-5 -9.1069E-7 -1.3019E-7 -1.3901E-8 2.4743E-6 -3.2033E-5 4.0E-01 8.8 -3.1969E-5 -8.4680E-7 -1.1704E-7 -1.4002E-8 2.3392E-6 -2.9385E-5 4.0E-01 8.9 -2.9881E-5 -7.8746E-7 -1.0534E-7 -1.4096E-8 2.2126E-6 -2.6908E-5 4.0E-01 9.0 -2.7938E-5 -7.3223E-7 -1.0097E-7 -1.3104E-8 2.0933E-6 -2.4599E-5 4.1E-01 9.1 -2.6130E-5 -6.8088E-7 -9.9782E-8 -1.1608E-8 1.9814E-6 9.2 -2.4447E-5 -6.3332E-7 -9.6220E-8 -1.0507E-8 1.8772E-6 9.3 -2.2880E-5 -5.8931E-7 -9.1266E-8 -9.5111E-9 1.7797E-6 9.4 -2.1422E-5 -5.4860E-7 -8.5492E-8 -8.6068E-9 1.6885E-6 9.5 -2.0066E-5 -5.1096E-7 -7.9308E-8 -7.7865E-9 1.6029E-6 9.6 -1.8805E-5 -4.7617E-7 -7.3001E-8 -7.0427E-9 1.5226E-6 9.7 -1.7632E-5 -4.4400E-7 -6.5024E-8 -6.3685E-9 1.4470E-6 9.8 -1.6540E-5 -4.1426E-7 -5.6352E-8 -5.8042E-9 1.3759E-6 9.9 -1.5524E-5 -3.8674E-7 -4.8175E-8 -5.2504E-9 1.3088E-6 10.0 -1.4577E-5 -3.6103E-7 -4.1179E-8 -4.7485E-9 1.2455E-6 10.1 -1.3694E-5 -3.3698E-7 -3.5195E-8 -4.2936E-9 1.1856E-6 10.2 -1.2871E-5 -3.1478E-7 -3.0077E-8 -3.8817E-9 1.1290E-6 10.3 -1.2105E-5 -2.9433E-7 -2.5700E-8 -3.5087E-9 1.0757E-6 10.4 -1.1390E-5 -2.7256E-7 -2.1971E-8 -3.1724E-9 1.0254E-6 10.5 -1.0730E-5 -2.5907E-7 -1.9008E-8 -2.8927E-9 9.7779E-7 10.6 -1.0133E-5 -2.4804E-7 -1.6391E-8 -2.6303E-9 9.3230E-7 10.7 -9.5754E-6 -2.3866E-7 -1.3943E-8 -2.3704E-9 8.8884E-7 10.8 -9.0481E-6 -2.2963E-7 -1.1891E-8 -2.1389E-9 8.4737E-7 10.9 -8.5497E-6 -2.2104E-7 -1.0121E-8 -1.9268E-9 8.0777E-7 11.0 -8.0779E-6 -2.1227E-7 -8.6923E-9 -1.7473E-9 7.7024E-7 11.2 -7.2052E-6 -1.8797E-7 -7.7357E-9 -1.6508E-9 7.0459E-7 11.4 -6.4413E-6 -1.6689E-7 -6.9012E-9 -1.5538E-9 6.4552E-7 11.6 -5.7709E-6 -1.4853E-7 -6.1709E-9 -1.4582E-9 5.9229E-7 11.8 -5.1811E-6 -1.3251E-7 -5.5302E-9 -1.3654E-9 5.4423E-7 12.0 -4.6608E-6 -1.1849E-7 -4.9665E-9 -1.2762E-9 5.0076E-7 12.5 -3.6071E-6 -9.0424E-8 -3.8294E-9 -1.0724E-9 4.0905E-7 13.0 -2.8224E-6 -6.9867E-8 -2.9870E-9 -8.974E-10 3.3675E-7 13.5 -2.2307E-6 -5.4595E-8 -2.3546E-9 -7.501E-10 2.7924E-7 14.0 -1.7793E-6 -4.3104E-8 -1.8740E-9 -6.272E-10 2.3311E-7 14.5 -1.4314E-6 -3.4354E-8 -1.5047E-9 -5.253E-10 1.9583E-7 15.0 -1.1606E-6 -2.7620E-8 -1.2180E-9 -4.410E-10 1.6547E-7 15.5 -9.4796E-7 -2.2386E-8 -9.934E-10 -3.713E-10 1.4058E-7 16.0 -7.7954E-7 -1.8280E-8 -8.159E-10 -3.135E-10 1.2005E-7 16.5 -6.4512E-7 -1.5030E-8 -6.745E-10 -2.656E-10 1.0302E-7 17.0 -5.3706E-7 -1.2439E-8 -5.610E-10 -2.258E-10 8.8798E-8 17.5 -4.4959E-7 -1.0356E-8 -4.693E-10 -1.925E-10 7.6870E-8 18.0 -3.7834E-7 -8.6715E-9 -3.946E-10 -1.648E-10 6.6814E-8 18.5 -3.1995E-7 -7.2994E-9 -3.335E-10 -1.414E-10 5.8295E-8 19.0 -2.7184E-7 -6.1752E-9 -2.832E-10 -1.218E-10 5.1046E-8 19.5 -2.3197E-7 -5.2487E-9 -2.415E-10 -1.053E-10 4.4853E-8 20.0 -1.9878E-7 -4.4811E-9 -2.069E-10 -9.121E-11 3.9539E-8