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De Alti, Giancarlo, Decleva, Piero, Lisini, Adriana (1980) MS-SCF-Xα calculation of the rotational barriers in ethane-like molecules. Journal of Molecular Structure, 66. 265-271 doi:10.1016/0022-2860(80)80180-3

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Reference TypeJournal (article/letter/editorial)
TitleMS-SCF-Xα calculation of the rotational barriers in ethane-like molecules
JournalJournal of Molecular Structure
AuthorsDe Alti, GiancarloAuthor
Decleva, PieroAuthor
Lisini, AdrianaAuthor
Year1980 (September)Volume66
PublisherElsevier BV
DOIdoi:10.1016/0022-2860(80)80180-3Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID16543746Long-form Identifiermindat:1:5:16543746:2
GUID0
Full ReferenceDe Alti, Giancarlo, Decleva, Piero, Lisini, Adriana (1980) MS-SCF-Xα calculation of the rotational barriers in ethane-like molecules. Journal of Molecular Structure, 66. 265-271 doi:10.1016/0022-2860(80)80180-3
Plain TextDe Alti, Giancarlo, Decleva, Piero, Lisini, Adriana (1980) MS-SCF-Xα calculation of the rotational barriers in ethane-like molecules. Journal of Molecular Structure, 66. 265-271 doi:10.1016/0022-2860(80)80180-3
In(1980) Journal of Molecular Structure Vol. 66. Elsevier BV

See Also

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De Alti, Giancarlo, Decleva, Piero, Lisini, Adriana (1982) On the validity of the Xα method in the computation of ionization potentials. A comparison of the results for small molecules. Chemical Physics, 66. 425-433 doi:10.1016/0301-0104(82)88043-9
De Alti, Giancarlo, Decleva, Piero, Lisini, Adriana (1983) MS Xα and LCAO Xα calculations of ionization potentials. A comparison with Koopmans' theorem and accurate calculations. Chemical Physics, 76. 185-193 doi:10.1016/0301-0104(83)85031-9
De Alti, Giancarlo, Decleva, Piero, Lisini, Adriana (1984) Xα calculations of ionization potentials of three-membered rings. A comparison with koopmans' theorem, green's function and ham/3 results. Journal of Molecular Structure: THEOCHEM, 108. 129-138 doi:10.1016/0166-1280(84)80108-6
De Alti, Giancarlo, Decleva, Piero (1981) Photoelectron spectra and electronic structure of furan homologues computed by the ms scf Xα method. Chemical Physics Letters, 77. 413-418 doi:10.1016/0009-2614(81)80177-7
De Alti, Giancarlo, Decleva, Piero (1976) CNDO calculations of ring puckering potential energy. Journal of Molecular Structure, 31 (2) 319-326 doi:10.1016/0022-2860(76)80011-7
de Alti, Giancarlo, Decleva, Piero, Sgamellotti, Antonio (1979) Conformational studies on 1,1-bis(methylthio)ethylene. Journal of Molecular Structure, 53. 129-138 doi:10.1016/0022-2860(79)80332-4
de Alti, Giancarlo, Decleva, Piero (1983) A theoretical study of shake up structure of benzene and furan homologues. Journal of Molecular Structure, 92. 385-393 doi:10.1016/0022-2860(83)90378-2
De Alti, Giancarlo, Decleva, Piero (1977) Semi-empirical and ab initio calculations on cyclopentene ring puckering. Journal of Molecular Structure, 41 (2) 299-304 doi:10.1016/0022-2860(77)80071-9
De Alti, Giancarlo, Decleva, Piero, Sgamellotti, Antonio (1978) An MS-Xα study of the photoelectron spectra and bonding in the fluorosilanes. Chemical Physics, 35. 283-292 doi:10.1016/s0301-0104(78)85244-6
CIULLO, G., SGAMELLOTTI, A., TARANTELLI, F., DE ALTI, G., DECLEVA, P. (1980) ChemInform Abstract: TRIFLUORIDES OF NITROGEN AND PHOSPHORUS AND THEIR OXIDES. AN MS-SCF-Xα CALCULATION OF THE ELECTRONIC STRUCTURE AND PHOTOELECTRON SPECTRA. Chemischer Informationsdienst, 11 (44) doi:10.1002/chin.198044002
De Alti, Giancarlo, Decleva, Piero, Sgamellotti, Antonio (1978) The ΔSCF formalism in the Xα method. An application to the fluoro-methanes. Chemical Physics Letters, 59. 133-135 doi:10.1016/0009-2614(78)85632-2
 
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