Theoretical prediction of vibrational spectra: The out-of-plane force field and vibrational spectra of pyridine

Journal of Molecular Spectroscopy - Tập 114 - Trang 445-453 - 1985
Gábor Pongor1, Géza Fogarasi1
1Laboratory of Theoretical Chemistry, Eötvös Loránd University, Múzeum körút 6–8, H-1088 Budapest, Hungary

Tài liệu tham khảo

Fogarasi, 1984, Vol. 35, 191 Pulay, 1983, J. Amer. Chem. Soc., 105, 7037, 10.1021/ja00362a005 Pulay, 1974, Mol. Phys., 27, 473, 10.1080/00268977400100431 Blom, 1976, Mol. Phys., 31, 1377, 10.1080/00268977600101081 Pulay, 1979, J. Amer. Chem. Soc., 101, 2550, 10.1021/ja00504a009 Pongor, 1984, J. Amer. Chem. Soc., 106, 2765, 10.1021/ja00322a006 H. Sellers, P. Pulay, and J. E. Boggs, J. Amer. Chem. Soc., in press. Niu, 1985, Mol. Phys., 55, 421, 10.1080/00268978500101441 Pulay, 1981, J. Chem. Phys., 74, 3999, 10.1063/1.441580 Niu, 1984, J. Mol. Struct: THEOCHEM, 109, 381, 10.1016/0166-1280(84)80022-6 Boggs, 1985, J. Comp. Chem., 6, 46, 10.1002/jcc.540060108 Pulay, 1969, Mol. Phys., 17, 197, 10.1080/00268976900100941 Pulay, 1977, Vol. 4, 153 Pulay, 1979, Theor. Chim. Acta, 50, 299, 10.1007/BF00551337 Kline, 1944, J. Chem. Phys., 12, 300, 10.1063/1.1723943 Corrsin, 1953, J. Chem. Phys., 21, 1170, 10.1063/1.1699158 Andersen, 1955, J. Chem. Phys., 23, 1047, 10.1063/1.1742189 McCullough, 1957, J. Amer. Chem. Soc., 79, 4289, 10.1021/ja01573a014 Wilmshurst, 1957, Canad. J. Chem., 35, 1183, 10.1139/v57-159 Kovner, 1961, Opt. Spectrosc., 10, 457 Long, 1963, Trans. Faraday Soc., 59, 12, 10.1039/TF9635900012 Long, 1963, Trans. Faraday Soc., 59, 783, 10.1039/TF9635900783 Loisel, 1967, J. Mol. Struct., 1, 157, 10.1016/0022-2860(67)85005-1 Castellucci, 1969, J. Chem. Phys., 51, 3762, 10.1063/1.1672590 Kakiuti, 1976, J. Mol. Spectrosc., 61, 164, 10.1016/0022-2852(76)90239-3 Stidham, 1979, J. Raman Spectrosc., 8, 180, 10.1002/jrs.1250080314 DiLella, 1980, J. Raman Spectrosc., 9, 90, 10.1002/jrs.1250090207 DiLella, 1980, J. Raman Specstrosc., 9, 239, 10.1002/jrs.1250090407 Stidham, 1980, J. Raman Spectrosc., 9, 247, 10.1002/jrs.1250090408 Wong, 1984, J. Mol. Spectrosc., 104, 129, 10.1016/0022-2852(84)90250-9 Wiberg, 1984, J. Phys. Chem., 88, 6067, 10.1021/j150668a067 Sugawara, 1980, Chem. Phys., 50, 105, 10.1016/0301-0104(80)87029-7 Mulliken, 1955, J. Chem. Phys., 23, 1997, 10.1063/1.1740655 Wilson, 1955