Selective Emergence of the Halogen Bond in Ground and Excited States of Noble‐Gas–Chlorine Systems

2019 ◽  
Vol 58 (13) ◽  
pp. 4195-4199 ◽  
Author(s):  
Fernando Pirani ◽  
David Cappelletti ◽  
Stefano Falcinelli ◽  
Diego Cesario ◽  
Francesca Nunzi ◽  
...  
Keyword(s):  
Excited States ◽  
Halogen Bond ◽  
Noble Gas

Selective Emergence of the Halogen Bond in Ground and Excited States of Noble‐Gas–Chlorine Systems

2019 ◽  
Vol 131 (13) ◽  
pp. 4239-4243 ◽  
Author(s):  
Fernando Pirani ◽  
David Cappelletti ◽  
Stefano Falcinelli ◽  
Diego Cesario ◽  
Francesca Nunzi ◽  
...  
Keyword(s):  
Excited States ◽  
Halogen Bond ◽  
Noble Gas

Insight into the halogen-bond nature of noble gas-chlorine systems by molecular beam scattering experiments, ab initio calculations and charge displacement analysis

2019 ◽  
Vol 21 (14) ◽  
pp. 7330-7340 ◽  
Author(s):  
Francesca Nunzi ◽  
Diego Cesario ◽  
Leonardo Belpassi ◽  
Francesco Tarantelli ◽  
Luiz F. Roncaratti ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Beam ◽  
Halogen Bond ◽  
Noble Gas ◽  
Molecular Beam Scattering ◽  
Beam Scattering ◽  
Charge Displacement ◽  
Insight Into

A weak halogen bond, together with charge transfer from a noble gas to Cl2, characterizes the intermolecular interaction between a noble gas atom and Cl2 in a collinear configuration.

scholarly journals Leading Interaction Components in the Structure and Reactivity of Noble Gases Compounds

Molecules ◽  
2020 ◽  
Vol 25 (10) ◽  
pp. 2367
Author(s):  
Francesca Nunzi ◽  
Giacomo Pannacci ◽  
Francesco Tarantelli ◽  
Leonardo Belpassi ◽  
David Cappelletti ◽  
...  
Keyword(s):  
Chemical Bond ◽  
Theoretical Approach ◽  
Noble Gases ◽  
Halogen Bond ◽  
Noble Gas ◽  
Anomalous Behavior ◽  
Type Interaction ◽  
Long Life ◽  
Weak Chemical

The nature, strength, range and role of the bonds in adducts of noble gas atoms with both neutral and ionic partners have been investigated by exploiting a fine-tuned integrated phenomenological–theoretical approach. The identification of the leading interaction components in the noble gases adducts and their modeling allows the encompassing of the transitions from pure noncovalent to covalent bound aggregates and to rationalize the anomalous behavior (deviations from noncovalent type interaction) pointed out in peculiar cases. Selected adducts affected by a weak chemical bond, as those promoting the formation of the intermolecular halogen bond, are also properly rationalized. The behavior of noble gas atoms excited in their long-life metastable states, showing a strongly enhanced reactivity, has been also enclosed in the present investigation.

scholarly journals The Halogen-Bond Nature in Noble Gas–Dihalogen Complexes from Scattering Experiments and Ab Initio Calculations

Molecules ◽  
2019 ◽  
Vol 24 (23) ◽  
pp. 4274 ◽  
Author(s):  
Francesca Nunzi ◽  
Benedetta Di Erasmo ◽  
Francesco Tarantelli ◽  
David Cappelletti ◽  
Fernando Pirani
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Halogen Bond ◽  
Noble Gas ◽  
Dynamic Simulations ◽  
Hindered Rotation ◽  
Molecular Beam Scattering ◽  
Definition Of ◽  
High Level ◽  
Selective Formation

In order to clarify the nature of the halogen bond (XB), we considered the prototype noble gas–dihalogen molecule (Ng–X2) systems, focusing on the nature, range, and strength of the interaction. We exploited data gained from molecular beam scattering experiments with the measure of interference effects to obtain a suitable formulation of the interaction potential, with the support of high-level ab initio calculations, and charge displacement analysis. The essential interaction components involved in the Ng–X2 adducts were characterized, pointing at their critical balance in the definition of the XB. Particular emphasis is devoted to the energy stability of the orientational Ng–X2 isomers, the barrier for the X2 hindered rotation, and the influence of the X2 electronic state. The present integrated study returns reliable force fields for molecular dynamic simulations in Ng–X2 complexes that can be extended to systems with increasing complexity and whose properties depend on the selective formation of XB.

Charge exchange into excited states in collisions between noble gas ions and atoms

1986 ◽  
Vol 3 (10) ◽  
pp. 457-460 ◽  
Author(s):  
Liu Jiarui ◽  
Lei Ziming ◽  
Pan Guangyan
Keyword(s):  
Excited States ◽  
Charge Exchange ◽  
Noble Gas

scholarly journals High resolution spectroscopy in the XUV with pairs of mutually coherent and time-delayed laser harmonics

2004 ◽  
Vol 22 (3) ◽  
pp. 199-202 ◽  
Author(s):  
MARCO BELLINI ◽  
STEFANO CAVALIERI ◽  
CHIARA CORSI ◽  
ROBERTO ERAMO ◽  
MARZIA MATERAZZI
Keyword(s):  
High Resolution ◽  
Excited States ◽  
Extreme Ultraviolet ◽  
Noble Gas ◽  
Laser Pulses ◽  
High Order ◽  
Atomic Spectroscopy ◽  
Intense Laser ◽  
High Resolution Spectroscopy ◽  
Intense Laser Pulses

We present a Ramsey technique using high-order harmonics for high-resolution atomic spectroscopy in the extreme ultraviolet. Pairs of time-delayed and phase-coherent harmonic pulses generated by the interaction of ultrashort and intense laser pulses with a noble gas are used to study excited states of krypton.

scholarly journals The Halogen-Bond Nature in Noble Gas-Dihalogen Complexes from Scattering Experiments and Ab-Initio Calculations

2019 ◽  
Author(s):  
Francesca Nunzi ◽  
Benedetta Di Erasmo ◽  
Francesco Tarantelli ◽  
David Cappelletti ◽  
Fernando Pirani
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Halogen Bond ◽  
Noble Gas ◽  
Hindered Rotation ◽  
Molecular Beam Scattering ◽  
Definition Of ◽  
Dynamics Simulations ◽  
High Level ◽  
Selective Formation

In order to clarify the nature of the halogen bond (XB), we considered the prototype noble gas – dihalogen molecule (Ng-X2) systems, focusing on the nature, range and strength of the interaction. We exploited data gained from molecular beam scattering experiments with the measure of interference effects to obtain a suitable formulation of the interaction potential, with the support of high-level ab initio calculations, and charge displacement analysis. The essential interaction components involved in the Ng-X2 adducts have been characterized, pointing at their critical balance in the definition of the XB. Particular emphasis is devoted to the energy stability of the orientational Ng-X2 isomers, the barrier for the X2 hindered rotation, and the influence of the X2 electronic state. The present integrated study returns reliable force fields for molecular dynamics simulations in Ng-X2 complexes that can be extended to systems with increasing complexity and whose properties depend on the selective formation of XB.

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