A molecular orbital study of atomization energies of pnicogen fluoride molecules and ions

Companion, Audrey L.; Hsia, Yu-Ping

doi:10.1016/0022-2860(72)80061-9

Cited by 10 publications

(2 citation statements)

References 21 publications

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“…The structural data chosen from Ref. 8 for the calculations are summarized in Table 1. The atomic and bond parameters of nitrogen and fluorine selected from the works of Pople Table 11.…”

Section: Calculations and Resultsmentioning

confidence: 99%

CNDO‐MO calculation of N_nF_m molecules

Chen¹

1980

Int J of Quantum Chemistry

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The .A-p separation model C N D O -M O method has been introduced and developed for both the open-and closed-shcli systems since 1975. This method has two chief advantages over most of the other CYDO methods. ( I ) The ns and np bases of the same atom may be considered independent 10 infer different bonding behavior.(2) Pariser-Parr and Nishimoto-Mataga approximations are .ippiied to the Coulombic repulsion integrals, which not only simplifies the calculation and saves computer time but also gives reliable computational results. A series of nitrogen fluoride molecules \uch ;is Y F. NFz. N F!. cis-NzFz, rrun.c-ICzFz, and NzF4 have been selected for this MO calculation.In cnch case. both ionization potential and dipole moment were calculated. The results are closer to thc observed values than those reported in other works. Z , ' P p p ) , bond parameter (By), etc. The numerical value of I (or k ) represents the order in which the azimuthal quantum number set is counted in the whole M O system, and such set contains one or more than one AO while is indexed by p. When index I (or k ) is used, atom A (or B ) is implied. The derivation and the detailed discussion of this method are given in Ref. 1 . With this modification, the core matrix and Fock matrices of both the closed-and open-shell systems arc as follows:

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“…The structural data chosen from Ref. 8 for the calculations are summarized in Table 1. The atomic and bond parameters of nitrogen and fluorine selected from the works of Pople Table 11.…”

Section: Calculations and Resultsmentioning

confidence: 99%

CNDO‐MO calculation of N_nF_m molecules

Chen¹

1980

Int J of Quantum Chemistry

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“…From this discussion we conclude that criteria for selecting calibrating molecules for a particular bond type AB must include (besides known geometry and thermochemistry) (1) an AB bond distance close to that of AB in all other molecules to be rescaled or (2) a slow variation in Eab with bond distance.…”

Section: Calculations and Resultsmentioning

confidence: 99%

Bicentric rescaling of CNDO [complete neglect of differential overlap]/2 theory. Applications to inorganic fluorides

Companion¹

1973

J. Phys. Chem.

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Relative bicentric contributions to the total CNDO/2 molecular energy are examined for 41 molecules using energy partitioning concepts. External rescaling of bicentric contributions permits estimation of reliable bond and atomization energies but brings about no improvement in the potential of CNDO theory in predicting geometries. Specific results are discussed for the fluorides of oxygen and boron.

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