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Density functional theory

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In Chapter 5, the sections on Molecular Dynamics and Some Novel Molecular Species contain further discussions. Research opportunities include the following: • State-to-State Chemistry—With VUV lasers it is now possible to study the chemistry of hydrogen on a state-to-state basis and to compare the results with fully quantum-mechanical calculations of the dynamics on ab initio potential surfaces. New state-to-state experiments on heavier systems should open the way to understanding the interplay of translational, vibrational, and rotational energy in simple molecular collisions.

The experiments can reveal the dynamics of electron pickup and loss in individual quantum states and open the way to the study of energy transfer under controlled conditions. • Collisions in Laser Light—As tunable lasers are developed over a wider spectral range, and femtosecond pulse techniques become widely available, new opportunities will be created for probing the elementary encounter event in a collision, a process heretofore inaccessible. Such experiments can lead to a new and far deeper understanding of inelastic collision processes and the nature of chemical reactivity.

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