8 A Refined Quartic Potential Surface for S 0 Formaldehyde
157
double F1111=-0.70019, F1112=0.34900, F1113=0.30059, F1122=-0.53308,
F1123=-0.83581, F1133=-0.30456, F1144=-0.04892, F1155=-3.84204, F1156=0.19062,
F1166=-0.20060;
double F1222=-0.84544, F1223=0.91400, F1233=0.35388, F1244=0.06732,
F1255=2.36355, F1256=-1.18313, F1266=0.63147, F1333=-0.07450, F1344=-0.01473;
double F1355=-0.49110, F1356=-0.21855, F1366=0.12851;
double F2222=-5.16837, F2223=-0.85737, F2233=-0.06649, F2244=-0.21414,
F2255=-1.20379, F2256=1.01391, F2266=-0.29680, F2333=0.02937, F2344=0.00279;
double F2355=-0.08514, F2356=0.00854, F2366=0.66654, F3333=0.09006,
F3344=-0.05665, F3355=-1.09814, F3356=0.14720, F3366=-0.02848;
double F4444=0.01628, F4455=-0.20953, F4456=0.03736, F4466=-0.06331,
F5555=-0.51645, F5556=0.08444, F5566=-0.21524, F5666=0.03680, F6666=0.03321;
double r_CO=1.2096, r_CH=1.1033; //equilibrium bond lengths
*/
// Refined PES:
double F11=3.00494217108178, F22=9.52059546762136, F33=0.834878668759375,
F44=0.1305192, F55=2.92521820970712, F66=0.413288662007181,
F12=1.03223777792455;
double F13=-0.238565486726518, F23=0.784568001214077, F56=0.128304035672759,
F111=-0.333807527166278, F112=1.49755408987174, F113=1.01297276169864;
double F122=-0.199256642842184, F123=0.832435133553144,
F133=-0.515388146213856, F144=-0.0817947526301169, F155=-2.01468041534641,
F156=0.675122316448874, F166=-0.121654497183245;
double F222=-6.57541838669074, F223=0.214346818916391,
F233=-0.0618665114342241, F244=-0.329482480919666, F255=3.50491397221967,
F256=-0.869760304068994;
double F266=-0.965613840212784, F333=0.317633458279646,
F344=0.0881654357764115, F355=-1.17317028629488, F356=0.043447613736584,
F366=-0.353635660595592;
double F1111=-0.839621603756803, F1112=-0.998834983017552,
F1113=0.043532837827995, F1122=-1.33522886259013, F1123=-1.17440119152888,
F1133=-0.254363171447765;
double F1144=-0.0422237648905299, F1155=-2.22101995214809,
F1156=0.310758985970269, F1166=-0.193180509345745, F1222=-0.390382928902052,
F1223=-7.13922876943697;
double F1233=3.32196712897583, F1244=0.0557668588009518,
F1255=-10.5728898743163, F1256=-6.94089592039379, F1266=1.67159980627772,
F1333=0.408204336193871, F1344=0.0530171916146628;
double F1355=0.923041047680587, F1356=0.991929635564585,
F1366=0.559957611225298, F2222=-7.53456809141082, F2223=-1.56462546139935,
F2233=-1.30616512098343, F2244=-0.222295773473732;
double F2255=-1.39663644279243, F2256=20.0713765590419,
F2266=-0.643470636292006, F2333=0.237599682525006, F2344=0.0107843208366685,
F2355=-7.42422396175545, F2356=-2.46658300013839;
double F2366=0.877041118643844, F3333=0.186532054408352,
F3344=0.0603992076591577, F3355=-1.5720053307153, F3356=-2.43426672835613,
F3366=-0.0918157894206982, F4444=0.0164235874521334;
double F4455=-0.23042803656397, F4456=-0.0743772882717946,
F4466=-0.0663805139499858, F5555=0.366668964397229, F5556=3.26748699700024,
157
double F1111=-0.70019, F1112=0.34900, F1113=0.30059, F1122=-0.53308,
F1123=-0.83581, F1133=-0.30456, F1144=-0.04892, F1155=-3.84204, F1156=0.19062,
F1166=-0.20060;
double F1222=-0.84544, F1223=0.91400, F1233=0.35388, F1244=0.06732,
F1255=2.36355, F1256=-1.18313, F1266=0.63147, F1333=-0.07450, F1344=-0.01473;
double F1355=-0.49110, F1356=-0.21855, F1366=0.12851;
double F2222=-5.16837, F2223=-0.85737, F2233=-0.06649, F2244=-0.21414,
F2255=-1.20379, F2256=1.01391, F2266=-0.29680, F2333=0.02937, F2344=0.00279;
double F2355=-0.08514, F2356=0.00854, F2366=0.66654, F3333=0.09006,
F3344=-0.05665, F3355=-1.09814, F3356=0.14720, F3366=-0.02848;
double F4444=0.01628, F4455=-0.20953, F4456=0.03736, F4466=-0.06331,
F5555=-0.51645, F5556=0.08444, F5566=-0.21524, F5666=0.03680, F6666=0.03321;
double r_CO=1.2096, r_CH=1.1033; //equilibrium bond lengths
*/
// Refined PES:
double F11=3.00494217108178, F22=9.52059546762136, F33=0.834878668759375,
F44=0.1305192, F55=2.92521820970712, F66=0.413288662007181,
F12=1.03223777792455;
double F13=-0.238565486726518, F23=0.784568001214077, F56=0.128304035672759,
F111=-0.333807527166278, F112=1.49755408987174, F113=1.01297276169864;
double F122=-0.199256642842184, F123=0.832435133553144,
F133=-0.515388146213856, F144=-0.0817947526301169, F155=-2.01468041534641,
F156=0.675122316448874, F166=-0.121654497183245;
double F222=-6.57541838669074, F223=0.214346818916391,
F233=-0.0618665114342241, F244=-0.329482480919666, F255=3.50491397221967,
F256=-0.869760304068994;
double F266=-0.965613840212784, F333=0.317633458279646,
F344=0.0881654357764115, F355=-1.17317028629488, F356=0.043447613736584,
F366=-0.353635660595592;
double F1111=-0.839621603756803, F1112=-0.998834983017552,
F1113=0.043532837827995, F1122=-1.33522886259013, F1123=-1.17440119152888,
F1133=-0.254363171447765;
double F1144=-0.0422237648905299, F1155=-2.22101995214809,
F1156=0.310758985970269, F1166=-0.193180509345745, F1222=-0.390382928902052,
F1223=-7.13922876943697;
double F1233=3.32196712897583, F1244=0.0557668588009518,
F1255=-10.5728898743163, F1256=-6.94089592039379, F1266=1.67159980627772,
F1333=0.408204336193871, F1344=0.0530171916146628;
double F1355=0.923041047680587, F1356=0.991929635564585,
F1366=0.559957611225298, F2222=-7.53456809141082, F2223=-1.56462546139935,
F2233=-1.30616512098343, F2244=-0.222295773473732;
double F2255=-1.39663644279243, F2256=20.0713765590419,
F2266=-0.643470636292006, F2333=0.237599682525006, F2344=0.0107843208366685,
F2355=-7.42422396175545, F2356=-2.46658300013839;
double F2366=0.877041118643844, F3333=0.186532054408352,
F3344=0.0603992076591577, F3355=-1.5720053307153, F3356=-2.43426672835613,
F3366=-0.0918157894206982, F4444=0.0164235874521334;
double F4455=-0.23042803656397, F4456=-0.0743772882717946,
F4466=-0.0663805139499858, F5555=0.366668964397229, F5556=3.26748699700024,