scholarly journals Transition state dynamics of OHF on several electronic states: Photodetachment spectrum of OHF− and conical intersections

2004 ◽  
Vol 121 (20) ◽  
pp. 9865-9875 ◽  
Author(s):  
Lola González-Sánchez ◽  
Susana Gómez-Carrasco ◽  
Alfredo Aguado ◽  
Miguel Paniagua ◽  
M. Luz Hernández ◽  
...  
Keyword(s):  
Transition State ◽  
Electronic States ◽  
Conical Intersections ◽  
Photodetachment Spectrum

Ab initio calculations on low-lying electronic states of SnCl2−and Franck–Condon simulation of its photodetachment spectrum

2008 ◽  
Vol 10 (6) ◽  
pp. 834-843 ◽  
Author(s):  
Edmond P. F. Lee ◽  
John M. Dyke ◽  
Daniel K. W. Mok ◽  
Wan-ki Chow ◽  
Foo-tim Chau
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic States ◽  
Franck Condon ◽  
Photodetachment Spectrum

scholarly journals Transition Energy, Orientation Force and Work Done in Transitional Behavior Atoms: Formulating New Principles in Thermodynamics

2021 ◽  
Author(s):  
Mubarak Ali
Keyword(s):  
Transition State ◽  
Transition Energy ◽  
Condensed Matter ◽  
Transition States ◽  
Electronic States ◽  
First Law Of Thermodynamics ◽  
Heating Effects ◽  
Transitional Behavior ◽  
Liquid States ◽  
Work Done

A study of different parameters in thermodynamics is important to explore the science of various phenomena. Solid atoms are related to the science of condensed matter when their transition states do not reinstate into the original states. The same is the case with gaseous atoms but in a different way. An anomaly in the first law of thermodynamics can be found while studying transitional behaviors of atoms. A gaseous atom involves transitional energy in a gaining manner while undertaking transition state. Hence, the work is carried out by that gaseous atom. In fact, this should be registered symbolically in a plus form. A solid atom involves transitional energy absorbed in undertaking transition state. Hence, the work is carried out on that solid atom. In fact, this should be registered symbolically in a minus form. Thus, anomaly is resolved for equations of change in internal energy of the system. The transition energy introduces different transition states in the system which is composed of gaseous or solid atoms. Hence, gaseous and solid atoms engage different orientation forces to orientate their electrons. In an atom, transition energy changes potential energy of an electron, whereby it controls the position through orientation force. Gaseous and solid atoms introduce cooling and heating effects when electrons start to restore from the mid-states. In gaseous or solid atom, a mid-state exists between re-crystallization and liquid states. An electron executes dynamics by remaining within the occupied energy knot. Thus, nonstop elastically-driven electronic states of atoms are the cause of entropy and irreversible cycle.

scholarly journals Transition state spectroscopy of the excited electronic states of LiHF

2002 ◽  
Vol 351 (3-4) ◽  
pp. 295-301 ◽  
Author(s):  
Cristina Sanz ◽  
Octavio Roncero ◽  
Miguel Paniagua ◽  
Alfredo Aguado
Keyword(s):  
Transition State ◽  
Electronic States ◽  
Excited Electronic States

Photodissociation pathways and conical intersections in the low‐lying electronic states of SiH+2

1994 ◽  
Vol 101 (12) ◽  
pp. 10576-10601 ◽  
Author(s):  
Steve P. Mort ◽  
Neville A. Jennings ◽  
Gabriel G. Balint‐Kurti ◽  
David M. Hirst
Keyword(s):  
Electronic States ◽  
Conical Intersections

The role of pyrimidine nucleobase excimers in DNA photophysics and photoreactivity

2009 ◽  
Vol 81 (9) ◽  
pp. 1695-1705 ◽  
Author(s):  
Israel González-Ramírez ◽  
Teresa Climent ◽  
Juan José Serrano-Pérez ◽  
Remedios González-Luque ◽  
Manuela Merchán ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Quantum Chemical ◽  
Electronic States ◽  
Conical Intersections ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Dna Nucleobases ◽  
Surface Crossings

Quantum chemical studies using the accurate CASPT2//CASSCF procedure show that π-stacked interactions in biochromophores such as pyrimidine (Pyr) DNA/RNA nucleobases pairs yield excimer-like situations which behave as precursors of processes like charge transfer (CT) or photoreactivity and are the source of the emissive properties in DNA. Examples are the CT between adjacent DNA nucleobases in a strand of oligonucleotides and the photodimerization taking place in cytosine (C) pairs leading to cyclobutanecytosine (CBC) mutants. These processes take place through nonadiabatic photochemical mechanisms whose evolution is determined by the presence and accessibility of conical intersections (CIs) and other surface crossings between different electronic states.

scholarly journals Transition Energy, Orientation Force and Work Done in Transitional Behavior Atoms: Formulating New Principles in Thermodynamics

2021 ◽  
Author(s):  
Mubarak Ali
Keyword(s):  
Transition State ◽  
Transition Energy ◽  
Condensed Matter ◽  
Transition States ◽  
Electronic States ◽  
First Law Of Thermodynamics ◽  
Heating Effects ◽  
Transitional Behavior ◽  
Liquid States ◽  
Work Done

A study of different parameters in thermodynamics is important to explore the science of various phenomena. Solid atoms are related to the science of condensed matter when their transition states do not reinstate into the original states. The same is the case with gaseous atoms but in a different way. An anomaly in the first law of thermodynamics can be found while studying transitional behaviors of atoms. A gaseous atom involves transitional energy in a gaining manner while undertaking transition state. Hence, the work is carried out by that gaseous atom. In fact, this should be registered symbolically in a plus form. A solid atom involves transitional energy absorbed in undertaking transition state. Hence, the work is carried out on that solid atom. In fact, this should be registered symbolically in a minus form. Thus, anomaly is resolved for equations of change in internal energy of the system. The transition energy introduces different transition states in the system which is composed of gaseous or solid atoms. Hence, gaseous and solid atoms engage different orientation forces to orientate their electrons. In an atom, transition energy changes potential energy of an electron, whereby it controls the position through orientation force. Gaseous and solid atoms introduce cooling and heating effects when electrons start to restore from the mid-states. In gaseous or solid atom, a mid-state exists between re-crystallization and liquid states. An electron executes dynamics by remaining within the occupied energy knot. Thus, nonstop elastically-driven electronic states of atoms are the cause of entropy and irreversible cycle.

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