Artículos de revistas
The Effects Of The 1b1 Molecular Orbital On The Geometry Of Ah2 Systems
Registro en:
Chemical Physics Letters. , v. 59, n. 3, p. 472 - 477, 1978.
92614
10.1016/0009-2614(78)85022-2
2-s2.0-49349122431
Autor
Takahata Y.
Institución
Resumen
Possible effects of the 1b1 molecular orbital on the shapes of the first- and second-row AH2 systems have been studied using the CNDO/2 method. The effects are shown to be small except for a few exceptional cases. © 1978. 59 3 472 477 Buenker, Peyerimhoff, Molecular geometry and the Mulliken-Walsh molecular orbital model. Ab initio study (1974) Chemical Reviews, 74, p. 127 Walsh, 466. The electronic orbitals, shapes, and spectra of polyatomic molecules. Part I. AH2 molecules (1953) Journal of the Chemical Society (Resumed), p. 2260 Gimarc, (1971) J. Am. Chem. Soc., 93, p. 593 Nakatsuzi, Electrostatic force theory for a molecule and interacting molecules. II. Shapes of the ground- and excited-state molecules (1973) Journal of the American Chemical Society, 95, p. 354 Peyerimhoff, Buenker, Allen, Geometry of Molecules. I. Wavefunctions for Some Six- and Eight-Electron Polyhydrides (1966) The Journal of Chemical Physics, 45, p. 734 Pople, Segal, (1966) J. Chem. Phys., 44, p. 3289 Dobosh, (1969) QCPE, 10, p. 141 Simons, Theoretical Studies of Negative Molecular Ions (1977) Annual Review of Physical Chemistry, 28, p. 15 Pauling, (1960) The nature of the chemical bond, , Cornell Univ. Press, Ithaca Nakatsuzi, Matsuda, Yonezawa, Electrostatic force study with floating wavefunction. Shape of the H2O molecule (1978) Chemical Physics Letters, 54, p. 347 Lathan, Hehre, Curtis, Pople, (1971) J. Am. Chem. Soc., 93, p. 6377 Hennig, Kraemer, Diercksen, (1978) Theoret. Chim. Acta, 47, p. 233 (1965) Table of Interatomic Distances and Configuration in Molecules and Ions, , Chem. Soc. Spec. Publ. No. 18 Fortune, Rosenberg, Wahl, (1976) J. Chem. Phys., 65, p. 2201 Stenkamp, Davidson, (1973) Theoret. Chim. Acta, 30, p. 283 Zittel, Ellison, O'Neil, Herbst, Lineberger, Reinhardt, (1976) J. Am. Chem. Soc., 98, p. 3731 Herzberg, Johns, The Spectrum and Structure of Singlet CH$_2$ (1966) Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 295 A, p. 107 Sachs, Geller, Kaufman, (1970) J. Chem. Phys., 52, p. 974 Kari, Csizmadia, A SystematicabinitioLCAO–MO–SCF Study of the Ionization Potentials, Electron, Proton, Hydrogen, and Hydride Affinities of SHnMolecules and Ions (1975) Canadian Journal of Chemistry, 53, p. 3747 Dixon, Duxbury, Horani, Rostas, The H2S+radical ion (1971) Molecular Physics, 22, p. 977 Zittel, Lineberger, (1976) J. Chem. Phys., 65, p. 1236 Dixon, Duxbury, Ramsay, Rotational Analysis of the 0-0 Band of the $^2$A$_1$-$^2$B$_1$ Electronic Transition of PH$_2$ (1966) Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 296 A, p. 137 Kasdan, Herbst, Lineberger, (1975) J. Chem. Phys., 62, p. 541 Wirsam, (1972) Chem. Phys. Letters, 14, p. 214 Dubois, The absorption spectrum of the free SiH2radical (1968) Canadian Journal of Physics, 46, p. 2485