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Molecular response properties from explicitly time-dependent configuration interaction methods.

Pascal Krause¹, Tillmann Klamroth, Peter Saalfrank

¹Theoretische Chemie, Institut für Chemie, Universität Potsdam, Karl-Liebknecht-Strasse 24-25, D-14476 Potsdam, Germany.

The Journal of Chemical Physics

|July 28, 2007

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This study calculates molecular electric response properties using time-dependent configuration interaction (TD-CI) methods. These advanced techniques determine linear and nonlinear properties for molecules like H(2) and H(2)O under electric fields.

Area of Science:

Computational Chemistry
Quantum Mechanics
Molecular Spectroscopy

Background:

Accurate calculation of molecular electric response properties is crucial for understanding molecular behavior under external fields.
Time-dependent methods offer a robust framework for studying molecular dynamics and responses to time-varying perturbations.

Purpose of the Study:

To implement and apply explicitly time-dependent configuration interaction (TD-CI) methods for calculating molecular electric response properties.
To investigate the linear and nonlinear electric response of small molecules using TD-CI variants.

Main Methods:

Employed three variants of time-dependent configuration interaction: TD-CIS, TD-CISD, and TD-CIS(D).
Solved the time-dependent electronic Schrödinger equation for molecules subjected to slowly varying, off-resonant electric fields.

Related Experiment Videos

Determined time-dependent dipole moments to extract response properties.

Main Results:

Successfully calculated molecular polarizabilities (linear response) and hyperpolarizabilities (nonlinear response).
Demonstrated the applicability of TD-CI methods to H(2) and H(2)O molecules.
Obtained results for harmonic generation, a key nonlinear optical property.

Conclusions:

Explicitly time-dependent configuration interaction methods are effective for calculating molecular electric response properties.
The TD-CI approach provides a versatile tool for studying both linear and nonlinear optical phenomena in molecules.
This work validates TD-CI for predicting molecular responses to external electric fields.