Abstract
The geometry, bond order, binding energy, ionisation potential, dipole moment and net charges have been calculated for cis-N2O2, trans-N2O2, N2O4, BF3, CH3, NH3, BH3 and B2H6 systems using semiempirical molecular orbital methodsindo and the results compared with available experimental,ab initio andmindo/3 data.
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References
Baily C R, Hall J B and Thompson J W 1937Proc. R. Soc. London 161 107
Baird N C and Dewar M S J 1969J. Chem. Phys. 50 1262
Bartell L S and Carroll B L 1965J. Chem. Phys. 42 1135
Bingham R C, Dewar M S J and Lo D H 1975J. Am. Chem. Soc. 97 1285, 1294, 1302 and 1307
Carl E and Ewing G E 1971J. Chem. Phys. 54 3660
Coffey P and Jug K 1973J. Am. Chem. Soc. 95 7575
Coulson C A 1961Valence (Oxford: University Press) p. 373
Davidon W C 1959USAEC Doc ANL-5990
Dewar M S J and Haselbach E 1970J. Am. Chem. Soc. 92 590
Dwivedi C P D 1983Indian J. Pure Appl. Phys. 21 605
Dwivedi C P D 1984Indian J. Phys. B58 69
Fletcher R and Powell M J D 1963Comp. J. 6 2625
Gage D M and Barker E F 1939J. Chem. Phys. 7 455
Gimarc B M 1970J. Am. Chem. Soc. 92 266
Ginn S G W, Kenney J K and Overend J 1968J. Chem. Phys. 48 1571
Guilory W A and Hunter C E 1969J. Chem. Phys. 50 3516
Hall G G 1951Proc. R. Soc., London A205 541
Hall T C Jr and Blacet F E 1952J. Chem. Phys. 20 1745
Herzberg G 1959Molecular spectra and molecular structure (New York: van Nostrand) Vol. II p. 294
Herzberg G 1966Molecular spectra and molecular structure (New York: van Nostrand) Vol. III p. 609, 638
Herzberg G 1961Proc. R. Soc., London A262 291
Herzberg G and Shoosmith J 1956Can. J. Phys. 34 5232
Hedberg K and Schomaker V 1951J. Am. Chem. Soc. 73 1482
Jug K 1973Theor. Chim. Acta Berlin 30 231
Jug K 1977J. Am. Chem. Soc. 99 7800
Jug K, Dwivedi C P D and Chickos J 1978Theor. Chim. Acta Berlin 49 249
Jug K and Dwivedi C P D 1981aTheor. Chim. Acta Berlin 59 357
Jug K and Dwivedi C P D 1981bTheor. Chim. Acta Berlin 60 73
Karplus M 1959J. Chem. Phys. 30 15
Koopmans T A 1933Physica 1 104
Kuchitsu K and Konaka S 1966J. Chem. Phys. 45 4342
Lafferty W J, Maki A G and Coyle T D 1970J. Mol. Spectrosc. 33 345
Levy H A and Brockway L O 1937J. Am. Chem. Soc. 59 2085
Linderberg J 1967Chem. Phys. Lett. 1 39
Maryott A A and Buckley F 1953United States Department of Commerce, National Bureau of Standards Circular 537
McClelland B W, Gunderson G and Hedberg K 1972J. Chem. Phys. 56 4541
Moccia R 1964J. Chem. Phys. 40 2176
Palke W E and Lipscomb W N 1966J. Am. Chem. Soc. 88 2384
Pople J A, Beveridge D L and Dobosh P A 1967J. Chem. Phys. 47 2026
Price W C 1947J. Chem. Phys. 15 614
Price W C 1948J. Chem. Phys. 16 894
Roothaan C C J 1951Rev. Mod. Phys. 23 69
Schomaker V and Stevenson D P 1941J. Am. Chem. Soc. 63 37
Sutherland G B B M 1933Proc. R. Soc. London 141 342
Williams J E and Murrel J N 1971J. Am. Chem. Soc. 93 7149
Williams J W, Schwingel C H and Winning C H 1936J. Am. Chem. Soc. 58 197
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Dwivedi, C.P.D. Semiempirical molecular orbital calculations for four-, six- and eight-atom systems. Pramana - J Phys 23, 529–539 (1984). https://doi.org/10.1007/BF02846629
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DOI: https://doi.org/10.1007/BF02846629