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Title: Towards a rational design of laser-coolable molecules: insights from equation-of-motion coupled-cluster calculations

Abstract

Access to cold molecules is critical for quantum information science, design of new sensors, ultracold chemistry, and search of new phenomena. These applications depend on the ability to laser-cool molecules. Rigorous theory and qualitative models can play a central role in narrowing down the vast pool of potential candidates amenable to laser cooling. Here, we report a systematic study of structural and optical properties of alkaline earth metal derivatives in the context of their applicability in laser cooling using equation-of-motion coupled-cluster methods. To rationalize and generalize the results from high-level electronic structure calculations, we develop an effective Hamiltonian model. The model explains the observed trends and suggests new principles for the design of laser-coolable molecules.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]
  1. Univ. of Southern California, Los Angeles, CA (United States)
  2. krylov@usc.edu; Ludwig Maximilian Univ., Munich (Germany)
Publication Date:
Research Org.:
Univ. of Southern California, Los Angeles, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1595349
Alternate Identifier(s):
OSTI ID: 1559061
Grant/Contract Number:  
SC0019245
Resource Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 21; Journal Issue: 35; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Ivanov, Maxim V., Bangerter, Felix H., and Krylov, Anna I. Towards a rational design of laser-coolable molecules: insights from equation-of-motion coupled-cluster calculations. United States: N. p., 2019. Web. doi:10.1039/C9CP03914G.
Ivanov, Maxim V., Bangerter, Felix H., & Krylov, Anna I. Towards a rational design of laser-coolable molecules: insights from equation-of-motion coupled-cluster calculations. United States. doi:10.1039/C9CP03914G.
Ivanov, Maxim V., Bangerter, Felix H., and Krylov, Anna I. Thu . "Towards a rational design of laser-coolable molecules: insights from equation-of-motion coupled-cluster calculations". United States. doi:10.1039/C9CP03914G.
@article{osti_1595349,
title = {Towards a rational design of laser-coolable molecules: insights from equation-of-motion coupled-cluster calculations},
author = {Ivanov, Maxim V. and Bangerter, Felix H. and Krylov, Anna I.},
abstractNote = {Access to cold molecules is critical for quantum information science, design of new sensors, ultracold chemistry, and search of new phenomena. These applications depend on the ability to laser-cool molecules. Rigorous theory and qualitative models can play a central role in narrowing down the vast pool of potential candidates amenable to laser cooling. Here, we report a systematic study of structural and optical properties of alkaline earth metal derivatives in the context of their applicability in laser cooling using equation-of-motion coupled-cluster methods. To rationalize and generalize the results from high-level electronic structure calculations, we develop an effective Hamiltonian model. The model explains the observed trends and suggests new principles for the design of laser-coolable molecules.},
doi = {10.1039/C9CP03914G},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 35,
volume = 21,
place = {United States},
year = {2019},
month = {8}
}

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