Vibrational Corrections to Molecular Properties: Second-order Vibrational Perturbation Theory Vs Variational Computations
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چکیده
منابع مشابه
Variational calculation of vibrational linear and nonlinear optical properties.
A variational approach for reliably calculating vibrational linear and nonlinear optical properties of molecules with large electrical and/or mechanical anharmonicity is introduced. This approach utilizes a self-consistent solution of the vibrational Schrodinger equation for the complete field-dependent potential-energy surface and, then, adds higher-level vibrational correlation corrections as...
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