Concepedia

Harmonic Force Fields from Scaled SCF Calculations: Program ASYM40

Lise Hedberg, I.M. Mills

Journal of Molecular Spectroscopy · 2000 · 116 citations · 18 references

DOI

Concepts

References

18

Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene

Péter Pulay, Géza Fogarasi, Gábor Pongor et al. · Journal of the American Chemical Society · 1983 · 1.6K citations

, , +17

Quantum chemistry program exchange

Donald B. Boyd · Chemometrics and Intelligent Laboratory Systems · 1987 · 1.1K citations

, , +9

Application of self-consistent-field<i>ab initio</i>calculations to organic molecules

C.E. Blom, C. Altona · Molecular Physics · 1976 · 279 citations

, , +12

Infrared crystal spectra of C2H4, C2D4, and as-C2H2D2 and the general harmonic force field of ethylene

J.L. Duncan, D.C. McKean, P.D. Mallinson · Journal of Molecular Spectroscopy · 1973 · 234 citations

, , +14

The calculation of force constants and normal coordinates—V constrained force fields for a series of methyl and dimethyl compounds of 3-fold symmetry

J.L. Duncan · Spectrochimica Acta · 1964 · 194 citations

, , +17