Anomalous Energy Minima Surfaces

Combs, Leon L.; Rossie, Michael

doi:10.1080/00387017808065055

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1983

1987

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“…We have previously been studying level crossing in molecules where the energy can be studied as a function of some conformational property [7], and became in this connection interested in the nature of the level crossings in CO;! as a function of the bending angle.…”

Section: Introductionmentioning

confidence: 99%

SCF and MC–SCF Study of CO₂ with bond angle variation

Combs

Lunell

1983

Int J of Quantum Chemistry

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Multiconfipuration ( M C ) S C F calculations are reported for COz for bond angles bctween 60" and 180'. The ground state configuration is found to be.. .5af46:lb:laf for small bending angles and.. -6 a~3 b j l b~l a~ for large bending angles, the change in ground state character occurring at a bond angle of about 1 0 0 O . The force constant for bending obtained from the MC-SCF function is about 8.0% lower than the corrcsponding S C F value, and in considerably better agreement with experiment.

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Section: Introductionmentioning

confidence: 99%