From a one-mode to a multi-mode understanding of conical intersection mediated ultrafast organic photochemical reactions

Y Boeije, M Olivucci - Chemical Society Reviews, 2023 - pubs.rsc.org
Over the last few decades, conical intersections (CoIns) have grown from theoretical
curiosities into common mechanistic features of photochemical reactions, whose function is …

Conical intersections: The new conventional wisdom

DR Yarkony - The Journal of Physical Chemistry A, 2001 - ACS Publications
During the past decade the perception of conical intersections has changed. It is now
appreciated that what was once viewed largely as a theoretical curiosity is an essential …

The intersection of potential energy surfaces in polyatomic molecules

HC Longuet-Higgins - … of the Royal Society of London. A …, 1975 - royalsocietypublishing.org
It is proved that if the wave function of a given electronic state changes sign when
transported adiabatically round a loop in nuclear configuration space, then the state must …

[图书][B] Theory of slow atomic collisions

EE Nikitin, SY Umanskii - 2012 - books.google.com
The theory of atom-molecule collisions is one of the basic fields in chemi cal physics. Its
most challenging part-the dynamics of chemical reactions-is as yet unresolved, but is …

Intermolecular and Intramolecular Potentials: Topographical Aspects, Calculation, and Functional Representation via A Double Many‐Body Expansion Method

AJC Varandas - Advances in Chemical Physics, 1988 - Wiley Online Library
Intermolecular and Intramolecular Potentials: Topographical Aspects, Calculation, and Functional
Representation via A Double Many‐Body Expansion Method Page 261 INTERMOLECULAR …

The''noncrossing''rule for electronic potential energy surfaces: The role of time‐reversal invariance

CA Mead - The Journal of Chemical Physics, 1979 - pubs.aip.org
Two new proofs are presented for the well‐known noncrossing rule. It is believed that these
proofs are not subject to the objections recently raised against other proofs in the literature …

Spin-orbit coupling and the intersection of potential energy surfaces in polyatomic molecules

AJ Stone - Proceedings of the Royal Society of London …, 1976 - royalsocietypublishing.org
Longuet-Higgins' theorem, which shows that the existence of intersections between potential
energy surfaces may be deduced from the behaviour of the wavefunction at points remote …

Global topology of triatomic potential surfaces

ER Davidson - Journal of the American Chemical Society, 1977 - ACS Publications
A new coordinate system for describing triatomic molecules is introduced. Within this
coordinate system various to-pological features of importance are discussed. Particular …

[HTML][HTML] Crossing conditions in coupled cluster theory

EF Kjønstad, RH Myhre, TJ Martínez… - The Journal of Chemical …, 2017 - pubs.aip.org
We derive the crossing conditions at conical intersections between electronic states in
coupled cluster theory and show that if the coupled cluster Jacobian matrix is nondefective …

[PDF][PDF] Treatment of nonadiabatic dynamics by on-the-fly trajectory surface hopping dynamics

J Peng, Y Xie, D Hu, L Du, Z Lan - Acta Phys.-Chim. Sin, 2019 - researchgate.net
Nonadiabatic processes widely exist in photochemistry and photophysics. The theoretical
treatment of nonadiabatic processes is an important challenge in theoretical chemistry. In …