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Volumn 77, Issue 7, 1982, Pages 3654-3665

Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements

(7) Francl, Michelle M a Pietro, William J a Hehre, Warren J a Binkley, J Stephen b Gordon, Mark S c DeFrees, Douglas J d,e Pople, John A d

a UNIVERSITY OF CALIFORNIA (United States)

b SANDIA NATIONAL LABORATORIES (United States)

c NORTH DAKOTA STATE UNIVERSITY (United States)

d CARNEGIE MELLON UNIVERSITY (United States)

e MOLECULAR RESEARCH INSTITUTE (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33645949559 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.444267 Document Type: Article

Times cited : (7351)

References (29)

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29
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- Heats of formation were corrected to 0 K using [formula omitted] where the corrections [formula omitted] can be calculated from statistical mechanics. In practice, when correcting heats of reaction, it is not necessary to calculate the corrections for the elements which are involved as the contributions from each side of the reaction will cancel. Assuming a rigid‐rotor/harmonic oscillator model, at temperatures high enough that the rotation may be treated classically, [formula omitted] is given as [formula omitted] for a nonlinear molecule, and as [formula omitted] for a linear molecule. These equations are valid for nearly all cases. The major exception is [formula omitted] for which a nonclassical treatment of the rotation is required even at fairly high temperatures; the resulting value of the correction [formula omitted] is [formula omitted] Where available, experimental frequencies were used; in cases where they were not, frequencies were obtained theoretically from 3‐21G level calculations. On the average such frequencies are larger than their corresponding experimental values by 11%. Therefore all calculated frequencies were scaled by 0. 89 before use. The heats of formation were also corrected for the zero point energy of vibration [formula omitted] where N is the number of normal modes, [formula omitted] for nonlinear molecules, [formula omitted] for linear molecules. Normal modes which correspond to torsions or Inversions and with frequencies less than [formula omitted] were treated as rotations. For each such mode the vibrational component of the enthalpy correction is replaced by a rotational term [formula omitted]

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