Concepedia

Ab initio studies on hydrogen-bonded clusters. II. Structures and vibrational spectra of the hydrogen-bonded trimers (HCN)2HF, (HCN2)HCl, (NCH)2OH2 AND (NCH)2NH3

Soon-Ki Rhee, Alfred Karpfen

Chemical Physics · 1988 · 13 citations · 53 references

DOI

Concepts

References

53

Gaussian-Type Functions for Polyatomic Systems. I

Sigeru Huzinaga · The Journal of Chemical Physics · 1965 · 5K citations

, , +12

Gaussian-Type Functions for Polyatomic Systems. II

Sigeru Huzinaga, Yoshiko Sakai · The Journal of Chemical Physics · 1969 · 3.2K citations

, , +15

<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

Evaluation of molecular integrals over Gaussian basis functions

Michel Dupuis, J. Rys, Harry F. King · The Journal of Chemical Physics · 1976 · 767 citations

, , +15