Concepedia

Rotational isomerism in divinylether studied by gas phase electron diffraction, microwave spectroscopy, infrared band profile simulation and ab initio calculations

W. Pyckhout, Christian Van Alsenoy, H. J. Geise, B. Van der Veken, Grégory Pieters

Journal of Molecular Structure · 1985 · 23 citations · 24 references

References

24

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

Péter Pulay · Molecular Physics · 1969 · 2.4K citations

Natural Sciences, Chemistry, Physics +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

Natural Sciences, Chemistry, Physics +11

An efficient ab initio gradient program

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

Natural Sciences, Computer Science, Algorithms +7

Molecular structure of benzene

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

Natural Sciences, Chemistry, Organic Chemistry +9

Estimates for systematic empirical corrections of consistent 4–21G ab initio geometries and their correlations to total energy group increments

Lothar Schäfer, Christian Van Alsenoy, J.N. Scarsdale · Journal of Molecular Structure THEOCHEM · 1982 · 138 citations

Natural Sciences, Chemistry, Computational Chemistry +9