Concepedia

Structure determination of propanal by joint analysis of gas electron diffraction, microwave and infrared spectroscopy, including constraints and a valence force field from geometry relaxed ab-initio calculations

P. Van Nuffel, L. Van Den Enden, Christian Van Alsenoy, H. J. Geise

Journal of Molecular Structure · 1984 · 39 citations · 22 references

DOI

Concepts

References

22

<i>Ab initio</i>calculation of force constants and equilibrium geometries in polyatomic molecules

Péter Pulay · Molecular Physics · 1969 · 2.4K citations

, , +14

Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives

Péter Pulay, Géza Fogarasi, Frank Pang et al. · Journal of the American Chemical Society · 1979 · 2.1K citations

, , +11

An efficient ab initio gradient program

P�ter Pulay · Theoretical Chemistry Accounts · 1979 · 451 citations

, , +7

Force field, dipole moment derivatives, and vibronic constants of benzene from a combination of experimental and <i>a</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> quantum chemical information

Péter Pulay, Géza Fogarasi, James E. Boggs · The Journal of Chemical Physics · 1981 · 439 citations

, , +17

Molecular structure of benzene

Koichi Tamagawa, Takao Iijima, Masao Kimura · Journal of Molecular Structure · 1976 · 360 citations

, , +9