Search results for "Cyclopropenylidene"

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Analytic CCSD(T) second derivatives

1997

A general-purpose implementation of analytic CCSD(T) second derivatives is presented. Its applicability is demonstrated by calculations of vibration-rotation interaction constants for the astrophysically important molecule cyclopropenylidene (C3H2) in which the required cubic force constants have been determined by numerical differentiation of analytically evaluated second derivatives of the energy.

Force constantCyclopropenylidenechemistry.chemical_compoundComputational chemistryChemistryNumerical differentiationGeneral Physics and AstronomyMoleculeThermodynamicsPhysics::Chemical PhysicsPhysical and Theoretical ChemistrySecond derivativeChemical Physics Letters

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