The quantum-mechanical calculation of force constants using rectilinear and curvilinear coordinates
The quadratic CNDO force field of HCF3
Authors:
W. M. A. Smit a;
F. A. Roos a
| Affiliation: | a Analytical Chemistry Laboratory, State University of Utrecht, Utrecht, The Netherlands |
DOI:
10.1080/00268977800102131
Publication Frequency:
24 issues per year
Subjects:
Atomic & Nuclear Physics;
Chemical Physics;
Group Theory;
Mathematical Physics;
Physical Chemistry;
Quantum Mechanics;
Theoretical Physics;
Thermodynamics & Kinetic Theory;
Formats available:
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Abstract
The quantum-mechanical calculation of the molecular force field in rectilinear and curvilinear internal coordinate representation is discussed. A method to calculate curvilinear displacements is outlined. A formula is given to transfer the rectilinear cubic force field between isotopically related molecules. The quadratic CNDO/2 force field for CHF3 is presented in curvilinear and rectilinear coordinate representation in order to illustrate the influence of isotopic substitution and coordinate stepsize.
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