Semiempirical calculations of molecular vibrational frequencies: The MNDO method

Bingham, 1975, J. Am. Chem. Soc., 97, 1285, 10.1021/ja00839a001 Bingham, 1975, J. Am. Chem. Soc., 97, 1294, 10.1021/ja00839a002 Bingham, 1975, J. Am. Chem. Soc., 97, 1302, 10.1021/ja00839a003 Bingham, 1975, J. Am. Chem. Soc., 97, 1307, 10.1021/ja00839a004 Dewar, 1975, J. Am. Chem. Soc., 97, 1311, 10.1021/ja00839a005 a M.J.S. Dewar and W. Thiel, Theoret. Chim. Acta, in press. Dewar, 1977, J. Am. Chem. Soc., 99, 4899, 10.1021/ja00457a004 Dewar, 1977, J. Am. Chem. Soc., 99, 4907, 10.1021/ja00457a005 aiii M.J.S. Dewar and H.S. Rzepa, J. Am. Chem. Soc., in press. Dewar, 1977, J. Am. Chem. Soc., 99, 5231, 10.1021/ja00458a001 Pople, 1970, 83 McIver, 1974, Accounts Chem. Res., 7, 72, 10.1021/ar50075a002 Dewar, 1977, J. Am. Chem. Soc., 99, 2338, 10.1021/ja00449a053 b The symmetrical (C2v) electrocyclic ring opening of prismane to Dewar benzene and the Diels Alder addition of ethylene to butadiene (C2v), M.J.S. Dewar and H.S. Rzepa, unpublished work. c For the elimination of molecular hydrogen from protonated methylaname we have located a stationary point which showed five negative eigenvalues of the force constant matrix, none of which corresponded to motion along the pertinent reaction paths, M.J.S. Dewar and H.S. Rzepa, J. Am. Chem. Soc., in press. Komomicki, 1974, J. Am. Chem. Soc., 96, 5798, 10.1021/ja00825a017 Komomicki, 1976, J. Am. Chem. Soc., 98, 4553, 10.1021/ja00431a037 Dewar, 1977, J. Am. Chem. Soc., 99, 1685, 10.1021/ja00448a001 Dewar, 1977, J. Mol. Struct., 40, 145, 10.1016/0022-2860(77)80014-8 M.J.S. Dewar and G.P. Ford, J. Am. Chem. Soc., in press. M.J.S. Dewar and H.S. Rzepa, to be published. McIver, 1971, Chem. Phys. Lett., 10, 303, 10.1016/0009-2614(71)80294-4 McIver, 1972, J. Am. Chem. Soc., 94, 2625, 10.1021/ja00763a011 M.J.S. Dewar and Y. Yamaguchi, Computers and Chemistry, in press. Supplementary Publications Scheme, The British Library Lending Division, Boston Spa, Wetherby, Yorkshire, LS23 7BQ, Gt. Britain., Sup. Pub. No. SUP 26079 (20 pages). Blom, 1976, Mol. Phys., 31, 1359, 10.1080/00268977600101071 Blom, 1976, Mol. Phys., 31, 1377, 10.1080/00268977600101081 Blom, 1976, Mol. Phys., 32, 1137, 10.1080/00268977600102511 Pulay, 1971, Mol. Phys., 21, 329, 10.1080/00268977100101451 Pulay, 1972, J. Chem. Phys., 57, 3337, 10.1063/1.1678763 Meyer, 1972, J. Chem. Phys., 56, 2109, 10.1063/1.1677506 Sawodny, 1974, J. Mol. Spectrosc., 51, 135, 10.1016/0022-2852(74)90176-3 Pulay, 1971, J. Mol. Spectrosc., 40, 59, 10.1016/0022-2852(71)90008-7 T.H. Arnold, M.J.S. Dewar, J.J. Rafalko, H.S. Rzepa, B.I. Swanson and Y. Yamaguchi, J. Am. Chem. Soc., in press.