Non-adiabatic coupling and conical intersection(s) between potential energy surfaces for HeH2+
By computing the non-adiabatic coupling terms and the adiabatic-to-diabatic transformation
angle along closed contours in nuclear configuration space using the CASSCF method and …
angle along closed contours in nuclear configuration space using the CASSCF method and …
The effect of chemical substituents on the functionality of a molecular switch system: a theoretical study of several quinoline compounds
This study investigates the effect of chemical substituents on the functional properties of a
molecular photoswitch (Phys. Chem. Chem. Phys., 2008, 10, 1243) by means of theoretical …
molecular photoswitch (Phys. Chem. Chem. Phys., 2008, 10, 1243) by means of theoretical …
Topological study of the H3++ molecular system: H3++ as a cornerstone for building molecules during the Big Bang
The present study is devoted to the possibility that tri-atomic molecules were formed during
or shortly after the Big Bang. For this purpose, we consider the ordinary H3+ and H3 …
or shortly after the Big Bang. For this purpose, we consider the ordinary H3+ and H3 …
Topological studies related to molecular systems formed during the Big Bang: H3+ as an example
B Mukherjee, KR Shamasundar… - … Journal of Quantum …, 2019 - Wiley Online Library
In the present article are analyzed the non‐adiabatic coupling terms (NACT) for two
molecular systems, namely H3+ and H3. In contrast to previous occasions in which the …
molecular systems, namely H3+ and H3. In contrast to previous occasions in which the …
Dressed Adiabatic and Diabatic Potentials To Study Topological Effects for F + H2
We report here on the two lowest, rigorous-accurate diabatic potential energy surfaces
(PES), for the F+ H2 system, as calculated by including the two dominant topological effects …
(PES), for the F+ H2 system, as calculated by including the two dominant topological effects …
Study of Topological Effects Concerning the Lowest A″ and the Three A′ States for the CO2+ Ion
V Dhindhwal, M Baer… - The Journal of Physical …, 2016 - ACS Publications
A study of the topological effects, viz., the Jahn–Teller (JT) and Renner–Teller (RT) effects, in
CO2+ has been carried out by calculating nonadiabatic coupling terms (NACTs) at the state …
CO2+ has been carried out by calculating nonadiabatic coupling terms (NACTs) at the state …
Dressed Adiabatic and Diabatic Potentials for the Renner–Teller/Jahn–Teller F + H2 System
We follow a suggestion by Lipoff and Herschbach (Mol. Phys. 2010, 108, 1133) and
compare dressed potentials to get insight regarding the low-energy dynamics (eg, cold …
compare dressed potentials to get insight regarding the low-energy dynamics (eg, cold …
Molecular switch properties of 7‐hydroxyquinoline compounds
The present study is concerned with the theoretical study of possible molecular switch
systems. The 7‐hydroxyquinoline‐8‐carboxamide molecule and its single‐, double‐, and …
systems. The 7‐hydroxyquinoline‐8‐carboxamide molecule and its single‐, double‐, and …
Jahn–Teller and coupled Jahn–Teller/Renner–Teller effects in the calculation of adiabatic-to-diabatic transformation angle for the lowest three 2A′ states of NH2 …
S Srivastava, M Baer, N Sathyamurthy - Molecular Physics, 2015 - Taylor & Francis
We report here on the first study of topological effects for the NHH system, as carried out by
treating simultaneously the two dominant effects of this system, namely, the Jahn–Teller (JT) …
treating simultaneously the two dominant effects of this system, namely, the Jahn–Teller (JT) …
Topological study of nonadiabatic effects in Π electronic states of tetra-atomic molecules
In this study, we investigate the topological structure of the adiabatic potential energy
surfaces and nonadiabatic matrix elements in the framework of a simple model for handling …
surfaces and nonadiabatic matrix elements in the framework of a simple model for handling …