Intersection of potential energy surfaces in polyatomic molecules

Herzberg, G.; Longuet‐Higgins, H. C.

doi:10.1039/df9633500077

Cited by 967 publications

(601 citation statements)

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“…For a diatomic atom the degeneracy of two electronic levels is extremely rare, but Teller showed that level crossings should regularly occur for larger, polyatomic molecules [13]. Such crossings are closely related to the JT effect, and Herzberg and Longuet-Higgins [14] demonstrated that the degeneracy leads to anomalous statistics: to make the electronic wave function single valued, the orbital angular momentum must be quantized in halfintegral multiples ofh. An alternative approach is to introduce a pseudo magnetic field, so that single-valuedness of the electron is guaranteed by associating a quantized vortex of pseudoflux at the molecular site [15].…”

Section: Diabolical Points Of Energy Bandsmentioning

confidence: 99%

Van Hove exciton-cageons and high-Tc superconductivity XA. Role of spin-orbit coupling in generating a diabolical point

Markiewicz

1994

Physica C: Superconductivity

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Spin-orbit coupling plays a large role in stabilizing the low-temperature orthorhombic phase of La 2−x Sr x CuO 4 . It splits the degeneracy of the van Hove singularities (thereby stabilizing the distorted phase) and completely changes the shape of the Fermi surfaces, potentially introducing diabolical points into the band structure. The present paper gives a detailed account of the resulting electronic structure.A slave boson calculation shows how these results are modified in the presence of strong correlation effects. A scaling regime, found very close to the metal-insulator transition, allows an analytical determination of the crossover, in the limit of zero oxygen-oxygen hopping, t OO → 0. Extreme care must exercised in chosing the parameters of the three-band model. In particular, t OO is renormalized from its LDA value. Furthermore, it is suggested that the slave boson model be spin-corrected, in which case the system is close to a metal-insulator transition at half filling.

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Section: Diabolical Points Of Energy Bandsmentioning

confidence: 99%

Van Hove exciton-cageons and high-Tc superconductivity XA. Role of spin-orbit coupling in generating a diabolical point

Markiewicz

1994

Physica C: Superconductivity

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“…If the loop contains no intersection, the wave function returns to its original value. 37 (iv) If one moves through the intersection along any straight line in the just-mentioned plane, then the wave function of the lower surface will become identical to that of the higher surface (aside from a possible phase factor) at the intersection, and vice versa. 41 This relationship between the wave functions can create numerical problems as mentioned in the beginning of Sec.…”

Section: A Theoretical Characteristics Of An Intersection Between Twmentioning

confidence: 99%

Potential energy surfaces of ozone. I

Xantheas¹,

Atchity²,

Elbert³

et al. 1991

The Journal of Chemical Physics

136

109

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The cross section through the ground~state potential energy surface of ozone which contains the open minimum, the ring minimum, and the ring-opening reaction path, including the ringopening transition state, is determined through full-valence-space muiticonfiguration selfconsistent-field calculations. It is shown that, at a point on the ridge separating the openstructure basin from the ring-structure basin in C 2V symmetry, very close to the transition state, the ground-state surface connects with the lowest excited state surface of the same symmetry (IA 1)' This point is part of an intersection seam between these two IA I surfaces in C s symmetry. It is furthermore found that the upper state has its eqUilibrium structure very close to the transition state of the lower state. The quantitative data of all critical points are calculated. In addition, a ground-state potential energy surface cross section describing the detachment of an oxygen atom is determined. For several other states, C zv constrained and bond-length-optimized energy curves E(¢) are also reported.

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“…Owing to the strong nonadiabatic couplings in the close vicinity of these CIs the Born-Oppenheimer adiabatic approximation breaks down. It was pointed out by Longuet-Higgins and Herzberg [5,6] that each real adiabatic electronic state changes sign when transported continuously along a closed path encircling the point of a CI. Mead and Truhlar associated this topological phase effect with the single electronic state problem [7] and Berry generalized the theory [8], hence the name Berry phase.…”

Section: Introductionmentioning

confidence: 99%

Nuclear-wave-packet quantum interference in the intense laser dissociation of the D2+molecule

et al. 2013

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Recently it has been recognized that electronic conical intersections in molecular systems can be induced by laser light even in diatomics. As is known a direct consequence of these accidental degeneracies is the appearance of nonadiabatic effects which has a strong impact on the nuclear quantum dynamics. Studying the photodissociation process of the D 2 + molecule, we report here some observable quantum interference phenomena that arise from the topological singularity induced by a strong laser field.

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Intersection of potential energy surfaces in polyatomic molecules

Cited by 967 publications

References 0 publications

Van Hove exciton-cageons and high-Tc superconductivity XA. Role of spin-orbit coupling in generating a diabolical point

Van Hove exciton-cageons and high-Tc superconductivity XA. Role of spin-orbit coupling in generating a diabolical point

Potential energy surfaces of ozone. I

Nuclear-wave-packet quantum interference in the intense laser dissociation of the D2+molecule

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