scholarly journals Time-dependent renormalized natural orbital theory applied to the two-electron spin-singlet case: Ground state, linear response, and autoionization

2013 ◽  
Vol 88 (5) ◽  
Author(s):  
M. Brics ◽  
D. Bauer
Keyword(s):  
Electron Spin ◽  
Ground State ◽  
Linear Response ◽  
Time Dependent ◽  
Natural Orbital ◽  
Orbital Theory ◽  
Spin Singlet

Dynamic Fields and Response Properties

2020 ◽  
pp. 473-554
Author(s):  
Jochen Autschbach
Keyword(s):  
Absorption Coefficient ◽  
Linear Response ◽  
Optical Rotation ◽  
Polarized Light ◽  
Linear Response Theory ◽  
Time Dependent ◽  
Electronic Transitions ◽  
Orbital Theory ◽  
Response Properties ◽  
Set Up

It is shown how electronic transitions can be induced by the interaction with an electromagnetic wave of a suitable frequency. The rate of a transition between two electronic states induced by a time-dependent field is derived. The transition rate expression is used to calculate the absorption coefficient due to electronic transitions. The differential absorption coefficient for left and right circular polarized light is specific to chiral molecules and has different signs for a pair of enantiomers. The discussion then shifts to general functions describing the response of an atom or molecule to an external. The ideas developed thus far are then applied to the dynamic polarizability, molecular linear response functions in general, and the optical rotation. Linear response theory is set up within time-dependent molecular orbital theory. The Chapter concludes with a discussion of non-linear response properties and two-photon absorption.

scholarly journals Time-dependent renormalized-natural-orbital theory applied to laser-drivenH2+

2016 ◽  
Vol 93 (4) ◽  
Author(s):  
A. Hanusch ◽  
J. Rapp ◽  
M. Brics ◽  
D. Bauer
Keyword(s):  
Time Dependent ◽  
Natural Orbital ◽  
Orbital Theory

ELECTRON-SPIN RESONANCE EVIDENCE OF THE QUANTUM SPIN GAP IN THE LiCu2O2

2002 ◽  
Vol 16 (20n22) ◽  
pp. 3373-3376
Author(s):  
S. A. ZVYAGIN ◽  
G. CAO ◽  
L.-C. BRUNEL ◽  
J. CROW
Keyword(s):  
Electron Spin Resonance ◽  
Electron Spin ◽  
Ground State ◽  
Quantum Spin ◽  
Electron Spin Resonance Study ◽  
Singlet Ground State ◽  
Excited Triplet ◽  
Spin Singlet ◽  
Spin Resonance ◽  
Spin Resonance Study

Results of the high-frequency/field electron spin resonance investigation of the quantum S = 1/2 chain compound LiCu2O2 are presented. Spin-singlet ground state (which occurs in LiCu2O2 as a result of the spin-dimerization) is revealed at a temperature above T ~ 23 K. The size of the gap between the spin-singlet ground state and the excited triplet is found to be Δ = 72 K. Electron spin resonance study confirms a magnetic phase transition in LiCu2O2, which results in the collapse of the spin-singlet ground state at T < 23 K.

Electron transfer with TD-Split, a linear response time-dependent method

2011 ◽  
Vol 391 (1) ◽  
pp. 62-68 ◽  
Author(s):  
Lizette A. Bartell ◽  
Randa Reslan ◽  
Michael R. Wall ◽  
Robert D. Kennedy ◽  
Daniel Neuhauser
Keyword(s):  
Electron Transfer ◽  
Response Time ◽  
Linear Response ◽  
Time Dependent

Spin-Singlet Ground State in Two-Dimensional S=1/2 Frustrated Square Lattice: (CuCl)LaNb2O7

2005 ◽  
Vol 74 (6) ◽  
pp. 1702-1705 ◽  
Author(s):  
H. Kageyama ◽  
T. Kitano ◽  
N. Oba ◽  
M. Nishi ◽  
S. Nagai ◽  
...  
Keyword(s):  
Ground State ◽  
Square Lattice ◽  
Singlet Ground State ◽  
Two Dimensional ◽  
Spin Singlet
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