Concepedia

Ab initio investigation of the potential energy surfaces involved in the photophysics of s-trans-1,3-butadiene

B. Ostojić, Wolfgang Domcke

Chemical Physics · 2001 · 43 citations · 31 references

DOI

Concepts

References

31

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

Per‐Olof Widmark, Per-�ke Malmqvist, Bj�rn O. Roos · Theoretical Chemistry Accounts · 1990 · 2K citations

, , +16

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

Multimode molecular dynamics beyond the Born-Oppenheimer approximation

Horst Köppel, Wolfgang Domcke, Lorenz S. Cederbaum · Advances in chemical physics · 1984 · 995 citations

, , +10

Quantum-Mechanically Correct Form of Hamiltonian Function for Conservative Systems

Boris Podolsky · Physical Review · 1928 · 455 citations

, , +7

Towards an accurate molecular orbital theory for excited states: Ethene, butadiene, and hexatriene

Luis Serrano‐Andrés, Manuela Merchán, Ignacio Nebot‐Gil et al. · The Journal of Chemical Physics · 1993 · 408 citations · Full text

, , +17