Conical intersections of two states of the same symmetry are usually considered rare and are frequently ignored in the treatment of nonadiabatic processes. This work addresses the veracity of this assumption. The existence of conical intersections of two states of the same symmetry is considered for the four lowest electronically excited states of hydroxylamine NHOH using configuration interaction wave functions. The existence of "same symmetry" conical intersections is demonstrated and their role in the photodissociation process NHOH→NH+OH investigated. Although the ground electronic state has C symmetry (with two equivalent hydrogens) it is argued that conical intersections corresponding to nuclear configurations far removed from C symmet...
Conical intersections are degeneracies between multidimensional potential energy surfaces of molecul...
We describe a hybrid quantum mechanical/molecular mechanical (QM/MM) method implemented in the conte...
Capturing nuclear dynamics through conical intersections is pivotal to understand the fate of photoe...
The concept of adiabatic electronic potential-energy surfaces, defined by the Born–Oppenheimer appro...
Author Institution: Department of Chemistry, Temple University, Philadelphia, PA 19122Three-state co...
The motion of electrons and nuclei in photochemical events often involves conical intersections, or ...
Author Institution: Department of Chemistry, King's College London; Istituto di Chimica Organica, Un...
The nonadiabatic coupling of electronic and vibrational degrees of freedom is the defining feature o...
Conical intersections are points where adiabatic potential energy surfaces cross. The interstate cou...
The photodissociation dynamics of the hydroxymethyl radical (CH<sub>2</sub>OH, CH<sub>2</sub>OD, and...
Nonadiabatic effects are ubiquitous in physics, chemistry and biology. They are strongly amplified b...
Conical intersections constitute the conceptual bedrock of our working understanding of ultrafast, n...
The question of how to describe the crossing of molecular electronic states is one of the most chall...
High-level ab initio calculations show that the singlet photochemical cis-trans isomerization of org...
Improving our understanding of nonadiabatic processes is essential for informed development of photo...
Conical intersections are degeneracies between multidimensional potential energy surfaces of molecul...
We describe a hybrid quantum mechanical/molecular mechanical (QM/MM) method implemented in the conte...
Capturing nuclear dynamics through conical intersections is pivotal to understand the fate of photoe...
The concept of adiabatic electronic potential-energy surfaces, defined by the Born–Oppenheimer appro...
Author Institution: Department of Chemistry, Temple University, Philadelphia, PA 19122Three-state co...
The motion of electrons and nuclei in photochemical events often involves conical intersections, or ...
Author Institution: Department of Chemistry, King's College London; Istituto di Chimica Organica, Un...
The nonadiabatic coupling of electronic and vibrational degrees of freedom is the defining feature o...
Conical intersections are points where adiabatic potential energy surfaces cross. The interstate cou...
The photodissociation dynamics of the hydroxymethyl radical (CH<sub>2</sub>OH, CH<sub>2</sub>OD, and...
Nonadiabatic effects are ubiquitous in physics, chemistry and biology. They are strongly amplified b...
Conical intersections constitute the conceptual bedrock of our working understanding of ultrafast, n...
The question of how to describe the crossing of molecular electronic states is one of the most chall...
High-level ab initio calculations show that the singlet photochemical cis-trans isomerization of org...
Improving our understanding of nonadiabatic processes is essential for informed development of photo...
Conical intersections are degeneracies between multidimensional potential energy surfaces of molecul...
We describe a hybrid quantum mechanical/molecular mechanical (QM/MM) method implemented in the conte...
Capturing nuclear dynamics through conical intersections is pivotal to understand the fate of photoe...