____________________________________________________________________________ | | | A N H A R M - ENERGIES, EIGENVECTORS AND VIBRATIONAL TRANSITIONS | | FOR A REDUCED ANHARMONIC POTENTIAL | |____________________________________________________________________________| version 8.III.2004 Zbigniew KISIEL (Johan MJOBERG) ------------------------------------------------------------------------------ THIETANE=trimethylene sulfide: Borgers, Strauss, JCP 45,947(1966) ------------------------------------------------------------------------------ V= 23.600*( -6.820 Z^2 + 0.000 Z^3 + 1.000 Z^4 + 0.000 Z^6 ) CM**(-1) NUMBER OF BASIS VECTORS= 70 TEMPERATURE= 293.150 K ENERGY LEVELS (cm-1): E( 0)= -191.258 0.000 E( 1)= -190.983 0.274 E( 2)= -51.070 140.187 E( 3)= -38.646 152.611 E( 4)= 47.533 238.791 E( 5)= 110.769 302.027 E( 6)= 195.771 387.029 E( 7)= 288.237 479.495 E( 8)= 389.065 580.323 E( 9)= 496.958 688.216 E( 10)= 611.286 802.544 E( 11)= 731.515 922.773 E( 12)= 857.218 1048.476 MATRIX ELEMENTS: K=1 K=2 K=3 K=4 ( 0/ Z^K / 0) 0.00000D+00 3.10087D+00 0.00000D+00 1.13972D+01 ( 1/ Z^K / 1) 0.00000D+00 3.11978D+00 0.00000D+00 1.14871D+01 ( 2/ Z^K / 2) 0.00000D+00 2.03881D+00 0.00000D+00 8.54848D+00 ( 3/ Z^K / 3) 0.00000D+00 2.59982D+00 0.00000D+00 1.12747D+01 ( 4/ Z^K / 4) 0.00000D+00 1.91465D+00 0.00000D+00 9.37666D+00 ( 5/ Z^K / 5) 0.00000D+00 2.70620D+00 0.00000D+00 1.38687D+01 ( 6/ Z^K / 6) 0.00000D+00 2.91285D+00 0.00000D+00 1.60089D+01 ( 7/ Z^K / 7) 0.00000D+00 3.20678D+00 0.00000D+00 1.86513D+01 ( 8/ Z^K / 8) 0.00000D+00 3.44896D+00 0.00000D+00 2.11765D+01 ( 9/ Z^K / 9) 0.00000D+00 3.67795D+00 0.00000D+00 2.37416D+01 (10/ Z^K /10) 0.00000D+00 3.89454D+00 0.00000D+00 2.63412D+01 (11/ Z^K /11) 0.00000D+00 4.10199D+00 0.00000D+00 2.89826D+01 (12/ Z^K /12) 0.00000D+00 4.30193D+00 0.00000D+00 3.16671D+01 Delta_v=1 TRANSITIONS FREQUENCY Irel1 (%) 0- 1 0.274 0.01 1- 2 139.913 100.00 2- 3 12.424 6.18 3- 4 86.180 90.12 4- 5 63.236 59.73 5- 6 85.002 84.61 6- 7 92.466 72.72 7- 8 100.828 58.65 8- 9 107.893 43.28 9-10 114.328 30.02 10-11 120.229 19.76 11-12 125.703 12.44 Delta_v>1 TRANSITIONS FREQUENCY Irel1 (%) Irel2 (%) 0- 2 140.187 0.00 77.66 1- 3 152.337 0.00 100.00 2- 4 98.604 0.00 35.58 3- 5 149.416 0.00 77.45 4- 6 148.238 0.00 51.96 5- 7 177.468 0.00 64.62 6- 8 193.294 0.00 54.99 7- 9 208.721 0.00 44.37 8-10 222.221 0.00 33.07 9-11 234.557 0.00 23.27 10-12 245.932 0.00 15.58 0- 3 152.611 108.75 0.00 1- 4 238.516 20.45 0.00 2- 5 161.840 57.79 0.00 3- 6 234.417 27.41 0.00 4- 7 240.704 17.87 0.00 5- 8 278.296 12.83 0.00 6- 9 301.187 8.26 0.00 7-10 323.049 5.22 0.00 8-11 342.450 3.19 0.00 9-12 360.260 1.89 0.00 0- 4 238.791 0.00 42.86 1- 5 301.753 0.00 30.00 2- 6 246.841 0.00 39.74 3- 7 326.884 0.00 24.48 4- 8 341.532 0.00 15.51 5- 9 386.189 0.00 12.30 6-10 415.515 0.00 8.35 7-11 443.278 0.00 5.55 8-12 468.153 0.00 3.54 0- 5 302.027 8.76 0.00 1- 6 386.754 1.88 0.00 2- 7 339.308 3.82 0.00 3- 8 427.711 1.06 0.00 4- 9 449.425 0.56 0.00 5-10 500.517 0.31 0.00 6-11 535.744 0.17 0.00 7-12 568.981 0.09 0.00 0- 6 387.029 0.00 10.28 1- 7 479.221 0.00 2.90 2- 8 440.135 0.00 4.65 3- 9 535.605 0.00 1.63 4-10 563.753 0.00 0.89 5-11 620.746 0.00 0.55 6-12 661.447 0.00 0.32 0- 7 479.495 0.34 0.00 1- 8 580.048 0.05 0.00 2- 9 548.029 0.09 0.00 3-10 649.932 0.02 0.00 4-11 683.982 0.01 0.00 5-12 746.449 0.00 0.00 0- 8 580.323 0.00 0.63 1- 9 687.942 0.00 0.12 2-10 662.356 0.00 0.19 3-11 770.162 0.00 0.05 4-12 809.685 0.00 0.02 0- 9 688.216 0.01 0.00 1-10 802.269 0.00 0.00 2-11 782.585 0.00 0.00 3-12 895.865 0.00 0.00 0-10 802.544 0.00 0.02 1-11 922.498 0.00 0.00 2-12 908.289 0.00 0.00 0-11 922.773 0.00 0.00 1-12 1048.202 0.00 0.00 0-12 1048.476 0.00 0.00 Irel1 normalized to strongest in the Deltav=1 stack Irel2 normalized to strongest in the Deltav=2 stack ------------------------------------------------------------------------------