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  • AIP Publishing  (5)
  • Fink, William H.  (5)
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  • AIP Publishing  (5)
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  • 1
    Online Resource
    Online Resource
    Internal Rotation Barriers for Hydrazine and Hydroxylamine from Ab Initio LCAO—MO—SCF Wavefunctions
    AIP Publishing ; 1967
    In:  The Journal of Chemical Physics Vol. 47, No. 3 ( 1967-08-01), p. 895-905
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 47, No. 3 ( 1967-08-01), p. 895-905
    Abstract: LCAO—MO—SCF ab initio wavefunctions with atomic basis orbitals of double-zeta accuracy have been constructed for N2H4 and NH2OH and the potential-energy curves versus internal-rotation angle have been determined. Similar wavefunctions for CH3CH3, CH3OH, CH3NH2, and H2O2, reported previously, showed a quantitatively useful correlation with experimental barrier heights and shapes. Since experimental information on the N2H4 and NH2OH barriers is incomplete or unknown, the theoretical results presented here may help guide experimental work. Decomposition of the total energy into one- and two-electron components has been found previously to help elucidate the physical origin of the rotational barrier, and results for the species studied here are given. The wavefunctions presented here (and those reported previously for the species noted above) are the most accurate available for molecules possessing a rotational barrier about a single bond, and comparison is made with the results of the other existing ab initio wavefunctions.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.1712054
    Language: English
    Publisher: AIP Publishing
    Publication Date: 1967
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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    Online Resource
  • 2
    Online Resource
    Online Resource
    Origin of Rotational Barriers. I. Many-Electron Molecular Orbital Wavefunctions for Ethane, Methyl Alcohol, and Hydrogen Peroxide
    AIP Publishing ; 1967
    In:  The Journal of Chemical Physics Vol. 46, No. 6 ( 1967-03-15), p. 2261-2275
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 46, No. 6 ( 1967-03-15), p. 2261-2275
    Abstract: An investigation into the origin of rotation barriers has been carried out with the aid of LC(Hartree—Fock) AO MO SCF calculations on CH3CH3, CH3OH, and H2O2. The general shape and magnitudes of the barriers are reasonably well represented by the wavefunctions and one may conclude that the origin of rotational barriers is to be found within the framework of the Hartree—Fock approximation. It is also found that study of several molecules, particularly ones of low symmetry, is required for a detailed understanding of barriers. The electronic energy has been decomposed into one- and two-electron parts. The relative phase and relative amplitude of these two components provide the best invariants available for analyzing the barrier mechanism. On the other hand the nuclear—nuclear repulsion is shown not to be an appropriate invariant. A physical picture of the barrier mechanism constructed from the electronic-energy decomposition depicts the barrier origin as a balance between the interactions of lone pairs, bonds, and the protons.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.1841031
    Language: English
    Publisher: AIP Publishing
    Publication Date: 1967
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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    Online Resource
  • 3
    Online Resource
    Online Resource
    Numerical Test of the Integral Hellmann—Feynman Theorem
    AIP Publishing ; 1967
    In:  The Journal of Chemical Physics Vol. 46, No. 8 ( 1967-04-15), p. 3270-3271
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 46, No. 8 ( 1967-04-15), p. 3270-3271
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.1841204
    Language: English
    Publisher: AIP Publishing
    Publication Date: 1967
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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    Online Resource
  • 4
    Online Resource
    Online Resource
    Origin of Rotational Barriers. II. Methylamine and Improved Wavefunctions for Hydrogen Peroxide
    AIP Publishing ; 1967
    In:  The Journal of Chemical Physics Vol. 46, No. 6 ( 1967-03-15), p. 2276-2284
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 46, No. 6 ( 1967-03-15), p. 2276-2284
    Abstract: LC(Hartree—Fock) AO MO SCF wavefunctions have been constructed for CH3NH2 and MO SCF wavefunctions beyond this level of approximation for H2O2. Analysis of these solutions along with wavefunctions determined previously for CH3CH3 and CH3OH makes possible several conclusions concerning the origin of rotational barriers: (1) Study of a sequence of molecules, including particularly those of low symmetry, is required for detailed understanding. (2) The origin may be found within the framework of the Hartree—Fock approximation. (3) Decomposition of the total energy into one- and two-electron components elucidates the barrier origin and provides a physical picture of the barrier mechanism as a delicate balance between the interactions of lone pairs, bonds, and protons.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.1841032
    Language: English
    Publisher: AIP Publishing
    Publication Date: 1967
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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    Online Resource
  • 5
    Online Resource
    Online Resource
    Theoretical Predictions on the Structures of Diimide
    AIP Publishing ; 1970
    In:  The Journal of Chemical Physics Vol. 52, No. 12 ( 1970-06-15), p. 6291-6298
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 52, No. 12 ( 1970-06-15), p. 6291-6298
    Abstract: The LCAO MO SCF wavefunctions have been determined for the ground states of the isomeric forms of diimide. Molecular geometries for trans(1Ag)-, cis(1A1)-diimide, and 1, 1-dihydrodiazine were deduced through the most detailed systematic geometry search to date on the diimide molecule. Contrary to the results from semiempirical calculations where cis-diimide has been predicted to be 4.5–8.5 kcal/mole more stable than the trans form, this calculation shows that the trans form is more stable. Furthermore, contrary to the common assumptions, the bond distances and bond angles are found to be different for different isomeric forms, due to the difference in electronic and nuclear repulsive forces. A discussion is made on the ultraviolet and infrared experimental results and comparison is made between the trans-N2H2 closed-shell 1Ag state and the open-shell 3Bg state at the theoretically calculated and the experimentally obtained configurations. The calculated force constants and dipole moment of cis-N2H2 are reported.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.1672939
    Language: English
    Publisher: AIP Publishing
    Publication Date: 1970
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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    Online Resource
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