Lu, Jun Lu, Qinghua Yang, Jucai
Published in
Journal of Molecular Modeling

The equilibrium structures and electronic properties such as relative stabilities, electron affinities, and charge transfer of small neutral and charged FeSin(−1,0,+1) (n = 1–6) clusters have been systematically studied using the high level of the correlation consistent Composite Approach (ccCA) method. The lowest-energy geometries of these cluster...

Lopez, Xabier Piris, Mario
Published in
Theoretical Chemistry Accounts

The recently proposed natural orbital functional second-order Møller–Plesset (NOF-MP2) method is capable of achieving both dynamic and static correlations even for those systems with a significant multiconfigurational character. We test its reliability to describe the electron correlation in radical formation reactions, namely in the homolytic X–H ...

Tiwari, Ashwani Kumar Henriksen, Niels Engholm

We demonstrate theoretically that laser-induced coherent quantum interference control of asymptotic states of dissociating molecules is possible, starting from a single vibrational eigenstate, after the interaction with two laser pulses-at a fixed time delay-both operating in the weak-field limit. Thus, phase dependence in the interaction with the ...

Tiwari, Ashwani Kumar Henriksen, Niels Engholm

We demonstrate theoretically that laser-induced coherent quantum interference control of asymptotic states of dissociating molecules is possible, starting from a single vibrational eigenstate, after the interaction with two laser pulses-at a fixed time delay-both operating in the weak-field limit. Thus, phase dependence in the interaction with the ...

Tiwari, Ashwani Kumar Henriksen, Niels Engholm

We demonstrate theoretically that laser-induced coherent quantum interference control of asymptotic states of dissociating molecules is possible, starting from a single vibrational eigenstate, after the interaction with two laser pulses-at a fixed time delay-both operating in the weak-field limit. Thus, phase dependence in the interaction with the ...

Tiwari, Ashwani Kumar Henriksen, Niels Engholm

We demonstrate theoretically that laser-induced coherent quantum interference control of asymptotic states of dissociating molecules is possible, starting from a single vibrational eigenstate, after the interaction with two laser pulses-at a fixed time delay-both operating in the weak-field limit. Thus, phase dependence in the interaction with the ...

Tiwari, Ashwani Kumar Henriksen, Niels Engholm

We demonstrate theoretically that laser-induced coherent quantum interference control of asymptotic states of dissociating molecules is possible, starting from a single vibrational eigenstate, after the interaction with two laser pulses-at a fixed time delay-both operating in the weak-field limit. Thus, phase dependence in the interaction with the ...

Tiwari, Ashwani Kumar Henriksen, Niels Engholm

We demonstrate theoretically that laser-induced coherent quantum interference control of asymptotic states of dissociating molecules is possible, starting from a single vibrational eigenstate, after the interaction with two laser pulses-at a fixed time delay-both operating in the weak-field limit. Thus, phase dependence in the interaction with the ...

Tiwari, Ashwani Kumar Henriksen, Niels Engholm

We demonstrate theoretically that laser-induced coherent quantum interference control of asymptotic states of dissociating molecules is possible, starting from a single vibrational eigenstate, after the interaction with two laser pulses-at a fixed time delay-both operating in the weak-field limit. Thus, phase dependence in the interaction with the ...

Tiwari, Ashwani Kumar Henriksen, Niels Engholm

We demonstrate theoretically that laser-induced coherent quantum interference control of asymptotic states of dissociating molecules is possible, starting from a single vibrational eigenstate, after the interaction with two laser pulses-at a fixed time delay-both operating in the weak-field limit. Thus, phase dependence in the interaction with the ...