scholarly journals ACCURATE PREDICTION OF VIBRONIC LEVELS AND BRANCHING RATIOS FOR LASER-COOLABLE LINEAR POLYATOMIC MOLECULES: APPLICATIONS TO CAOH, SROH, AND YBOH

2021 ◽  
Author(s):  
Chaoqun Zhang ◽  
Lan Cheng
Keyword(s):  
Branching Ratios ◽  
Polyatomic Molecules ◽  
Accurate Prediction

scholarly journals Accurate prediction and measurement of vibronic branching ratios for laser cooling linear polyatomic molecules

2021 ◽  
Vol 155 (9) ◽  
pp. 091101
Author(s):  
Chaoqun Zhang ◽  
Benjamin L. Augenbraun ◽  
Zack D. Lasner ◽  
Nathaniel B. Vilas ◽  
John M. Doyle ◽  
...  
Keyword(s):  
Laser Cooling ◽  
Branching Ratios ◽  
Polyatomic Molecules ◽  
Accurate Prediction

Collective hyperspherical coordinates for polyatomic molecules and clusters

2000 ◽  
Vol 98 (21) ◽  
pp. 1763-1770 ◽  
Author(s):  
Vincenzo Aquilanti, Andrea Beddoni, Simonett
Keyword(s):  
Polyatomic Molecules ◽  
Hyperspherical Coordinates

Polyatomic molecules in a strong infrared field

1981 ◽  
Vol 134 (5) ◽  
pp. 45 ◽  
Author(s):  
V.S. Letokhov ◽  
A.A. Makarov
Keyword(s):  
Polyatomic Molecules

Combining First-Principles and Data Modeling for the Accurate Prediction of the Refractive Index of Organic Polymers

2017 ◽  
Author(s):  
Mohammad Atif Faiz Afzal ◽  
Chong Cheng ◽  
Johannes Hachmann
Keyword(s):  
First Principles ◽  
Data Modeling ◽  
Accurate Prediction ◽  
Index Of Refraction ◽  
Structure Theory ◽  
Organic Polymers ◽  
Number Density ◽  
Lorenz Equation ◽  
In Silico Studies ◽  
Wide Range

Organic materials with a high index of refraction (RI) are attracting considerable interest due to their potential application in optic and optoelectronic devices. However, most of these applications require an RI value of 1.7 or larger, while typical carbon-based polymers only exhibit values in the range of 1.3–1.5. This paper introduces an efficient computational protocol for the accurate prediction of RI values in polymers to facilitate in silico studies that an guide the discovery and design of next-generation high-RI materials. Our protocol is based on the Lorentz-Lorenz equation and is parametrized by the polarizability and number density values of a given candidate compound. In the proposed scheme, we compute the former using first-principles electronic structure theory and the latter using an approximation based on van der Waals volumes. The critical parameter in the number density approximation is the packing fraction of the bulk polymer, for which we have devised a machine learning model. We demonstrate the performance of the proposed RI protocol by testing its predictions against the experimentally known RI values of 112 optical polymers. Our approach to combine first-principles and data modeling emerges as both a successful and highly economical path to determining the RI values for a wide range of organic polymers.

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