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Semiempirical calculation of harmonic force constants: CNDO/2 and MINDO/2 study of C2H6, C2H4 and C2H2 (1975)

Kozmutza, Kornélia ; Pulay, Péter

Springer

Theoretical chemistry accounts 37 (1975), S. 67-75

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ISSN: 1432-2234

Keywords: Ethane ; Ethylene ; Acetylene

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract The complete quadratic force fields of ethane, ethylene and acetylene have been calculated from CNDO/2 and MINDO/2 wavefunctions by the force method. Agreement with experiment is satisfactory for both methods. In the CNDO method the stretching force constants must be scaled empirically to obtain realistic values. It is particularly significant that stretching-deformation and deformation-deformation coupling force constants are correctly reproduced by the CNDO method and with the exception of the rocking-rocking couplings, also by the MINDO method. It is concluded that such calculations may usefully contribute to the determination of force fields.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00549771

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