Electric properties of the water molecule in 1A1, 1B1, and 3B1 electronic states: Refined CASSCF and CASPT2 calculations

1996 ◽  
Vol 94 (2) ◽  
pp. 75-91 ◽  
Author(s):  
Stephane Klein ◽  
Elise Kochanski ◽  
Alain Strich ◽  
Andrzej J. Sadlej
Keyword(s):  
Water Molecule ◽  
Electronic States ◽  
Electric Properties ◽  
Caspt2 Calculations

Electric properties of the water molecule in

1996 ◽  
Vol 94 (2) ◽  
pp. 75 ◽  
Author(s):  
Stephane Klein ◽  
Elise Kochanski ◽  
Alain Strich ◽  
Andrzej J. Sadlej
Keyword(s):  
Water Molecule ◽  
Electric Properties

scholarly journals Quantum computing methods for electronic states of the water molecule

2019 ◽  
Vol 117 (15-16) ◽  
pp. 2069-2082 ◽  
Author(s):  
Teng Bian ◽  
Daniel Murphy ◽  
Rongxin Xia ◽  
Ammar Daskin ◽  
Sabre Kais
Keyword(s):  
Quantum Computing ◽  
Water Molecule ◽  
Electronic States ◽  
Computing Methods

Integration of Core-Edge Spectroscopy Methods for the Study of Polymers

1996 ◽  
Vol 54 ◽  
pp. 154-155
Author(s):  
E. G. Rightor
Keyword(s):  
Excited State ◽  
Polymer Blends ◽  
Gas Phase ◽  
Spatial Resolution ◽  
High Spatial Resolution ◽  
Electronic States ◽  
Core Electron ◽  
Bulk Solids ◽  
Development Application

Core edge spectroscopy methods are versatile tools for investigating a wide variety of materials. They can be used to probe the electronic states of materials in bulk solids, on surfaces, or in the gas phase. This family of methods involves promoting an inner shell (core) electron to an excited state and recording either the primary excitation or secondary decay of the excited state. The techniques are complimentary and have different strengths and limitations for studying challenging aspects of materials. The need to identify components in polymers or polymer blends at high spatial resolution has driven development, application, and integration of results from several of these methods.

Electronic States near the Fermi Level in the Antiferromagnetic and Ferromagnetic Spinels of Zn 1− x Cu x Cr 2 Se 4 ; 0.0 ≤ x ≤ 1.0

2002 ◽  
Vol 75 (4-5) ◽  
pp. 359-371
Author(s):  
M. Hidaka ◽  
N. Tokiwa ◽  
M. Yoshimura ◽  
H. Fujii ◽  
Jae-Young Choi ◽  
...  
Keyword(s):  
Fermi Level ◽  
Electronic States
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