Journal ArticleDOI
Renner-Teller intersections along the collinear axes of polyatomic molecules: H2CN as a case study.
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TLDR
Halasz et al. as discussed by the authors showed that the tetra-atomic C2H2+ cation can form Renner-Teller-type intersections along its collinear axis.Abstract:
The tetra-atomic C2H2+ cation is known to form Renner–Teller-type intersections along its collinear axis. Not too long ago, we studied the nonadiabatic coupling terms (NACTs) of this molecule [G. J. Halasz et al., J. Chem. Phys. 126, 154309 (2007)] and revealed two kinds of intersections. (i) By employing one of the hydrogens as a test particle, we revealed the fact that indeed the corresponding (angular) NACTs produce topological (Berry) phases that are equal to 2π, which is a result anticipated in the case of Renner–Teller intersections. (ii) However, to our big surprise, repeating this study when one of the atoms (in this case a hydrogen) is shifted from the collinear arrangement yields for the corresponding topological phase a value that equals π (and not 2π). In other words, shifting (even slightly) one of the atoms from the collinear arrangement causes the intersection to change its character and become a Jahn–Teller intersection. This somewhat unexpected novel result was later further analyzed and ...read more
Citations
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Jahn-Teller intersections induced by introduction of bending in linear polyatomics: study with HCNH, a selected molecular system.
Anita Das,Debasis Mukhopadhyay +1 more
TL;DR: A combined study using both the potential intersections and the angular nonadiabatic coupling terms (NACTs) and report two new results: the appearance of the JT conical intersections (ci's) between the two lowest states of a slightly bent HCNH molecule and the existence of the intersection of the state 1(2)A" with the state 2( 2)A'.
Journal ArticleDOI
Real-time 2D spatially selective MRI experiments: Comparative analysis of optimal control design methods
Ivan I. Maximov,Mads Sloth Vinding,Desmond H. Y. Tse,Niels Chr. Nielsen,N. Jon Shah,N. Jon Shah +5 more
TL;DR: This study aims at demonstrating that numerical, optimal control algorithms are efficient for the design of 2D spatially selective MRI experiments, when robustness towards e.g. field inhomogeneity is in focus and the use of the sequential, monotonic approach and the second-order gradient-based approach is key.
Journal ArticleDOI
A tri-atomic Renner-Teller system entangled with Jahn-Teller conical intersections.
András Csehi,Attila Bende,Gábor J. Halász,Ágnes Vibók,Anita Das,Debasis Mukhopadhyay,Michael Baer +6 more
TL;DR: The present study is characterized by planar contours that intersect the collinear axis, thus, forming a unique type of RT-non-adiabatic coupling terms (NACT) expressed in terms of Dirac-δ functions, and reveals an unexpected result of the following kind.
Journal ArticleDOI
Conical intersections and nonadiabatic coupling terms in 1,3,5-C6H3F3+: A six state beyond Born-Oppenheimer treatment.
TL;DR: This work performs the ADT using the newly devised fifteen (15) ADT equations to locate the position of CIs, verify the quantization of NACTs, and to construct highly accurate diabatic PESs in the MOLPRO quantum chemistry package.
Journal ArticleDOI
Accurate quantum mechanical study of the Renner-Teller effect in the singlet CH2
TL;DR: The Renner-Teller (RT) effect between the two low-lying electronic states of singlet CH(2) and NH(2), and the influences of the geometry dependence of the RT terms on the ro-vibronic energy levels are discussed.
References
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Book
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TL;DR: Born and Huang's classic work on the dynamics of crystal lattices was published over thirty years ago, and it remains the definitive treatment of the subject as mentioned in this paper. But it is not the most complete work on crystal lattice dynamics.
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TL;DR: In der Anwendung der Quantentheorie auf die Molekeln kann man folgende Entwicklungsstufen unterscheiden: Das erste Stadium1) ersetzt die zweiatomige Molekel durch das Hantelmodell, das als einfacher „Rotator“ behandelt wird as discussed by the authors.
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Stability of Polyatomic Molecules in Degenerate Electronic States. I. Orbital Degeneracy
H. A. Jahn,Edward Teller +1 more
TL;DR: In this paper, it was shown that if the total electronic state of orbital and spin motion is degenerate, then a non-linear configuration of the molecule will be unstable unless the degeneracy is the special twofold one (discussed by Kramers 1930) which can occur only when the molecule contains an odd number of electrons.