Use appropriate electronic structure software to perform calculations on H 2 O and CO 2 with basis

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Use appropriate electronic structure software to perform calculations on H₂O and CO₂ with basis sets of your or your instructor’s choosing.

(a) Compute ground-state energies, equilibrium geometries and vibrational frequencies for each molecule.

(b) Compute the magnitude of the dipole moment of H₂O; the experimental value is 1.854 D.

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Physical Chemistry Thermodynamics And Kinetics

ISBN: 9781464124518

10th Edition

Authors: Peter Atkins, Julio De Paula

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Question Posted: Oct 20, 2022 02:38 AM

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Use appropriate electronic structure software to perform calculations on H 2 O and CO 2 with basis

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Solution a The groundstate energy of H2O is ...View the full answer

Physical Chemistry Thermodynamics And Kinetics

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