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.
- Authors:
-
[1];
[2];
[1]
- Univ. of Southern California, Los Angeles, CA (United States)
- 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), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1595349
- Alternate Identifier(s):
- OSTI ID: 1559061; OSTI ID: 1908695
- Grant/Contract Number:
- SC0019245
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Chemistry Chemical Physics. PCCP
- Additional Journal Information:
- 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. https://doi.org/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. https://doi.org/10.1039/C9CP03914G. https://www.osti.gov/servlets/purl/1595349.
@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.},
doi = {10.1039/C9CP03914G},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 35,
volume = 21,
place = {United States},
year = {Thu Aug 15 00:00:00 EDT 2019},
month = {Thu Aug 15 00:00:00 EDT 2019}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 31 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Dipolar exchange quantum logic gate with polar molecules
journal, January 2018
- Ni, Kang-Kuen; Rosenband, Till; Grimes, David D.
- Chemical Science, Vol. 9, Issue 33
Lasercooled RaF as a promising candidate to measure molecular parity violation
text, January 2010
- Isaev, T. A.; Hoekstra, S.; Berger, R.
- arXiv
Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space
journal, May 2008
- Krylov, Anna I.
- Annual Review of Physical Chemistry, Vol. 59, Issue 1
Photoelectron Wave Function in Photoionization: Plane Wave or Coulomb Wave?
journal, October 2015
- Gozem, Samer; Gunina, Anastasia O.; Ichino, Takatoshi
- The Journal of Physical Chemistry Letters, Vol. 6, Issue 22
Laser Cooling of a Diatomic Molecule
conference, January 2010
- DeMille, D.; Shuman, E. S.; Barry, J. F.
- Frontiers in Optics 2010/Laser Science XXVI
Dipolar quantum logic for freely rotating trapped molecular ions
journal, October 2018
- Hudson, Eric R.; Campbell, Wesley C.
- Physical Review A, Vol. 98, Issue 4
Gas-Phase Inorganic Chemistry: Monovalent Derivatives of Calcium and Strontium
journal, November 1991
- Bernath, P. F.
- Science, Vol. 254, Issue 5032
Radiative lifetimes of the alkaline earth monohalides
journal, March 1974
- Dagdigian, Paul J.; Cruse, Howard W.; Zare, Richard N.
- The Journal of Chemical Physics, Vol. 60, Issue 6
Laser Cooling of Optically Trapped Molecules
text, January 2018
- Anderegg, Loïc; Augenbraun, Benjamin L.; Bao, Yicheng
- arXiv
Alkali and Alkaline Earth Metal Compounds: Core-Valence Basis Sets and Importance of Subvalence Correlation
text, January 2003
- Iron, Mark A.; Oren, Mikhal; Martin, Jan M. L.
- arXiv
Fluorescence branching ratios and magnetic tuning of the visible spectrum of SrOH
journal, May 2018
- Nguyen, Duc-Trung; Steimle, Timothy C.; Kozyryev, Ivan
- Journal of Molecular Spectroscopy, Vol. 347
Millimeter-wave spectroscopy of cold Rb Rydberg atoms in a magneto-optical trap: Quantum defects of the ns , np , and nd series
journal, May 2003
- Li, Wenhui; Mourachko, I.; Noel, M. W.
- Physical Review A, Vol. 67, Issue 5
Effects of a core electric dipole moment on Rydberg states
journal, February 1994
- Watson, James K. G.
- Molecular Physics, Vol. 81, Issue 2
Treatment of intershell correlation effects in a b i n i t i o calculations by use of core polarization potentials. Method and application to alkali and alkaline earth atoms
journal, April 1984
- Müller, Wolfgang; Flesch, Joachim; Meyer, Wilfried
- The Journal of Chemical Physics, Vol. 80, Issue 7
New tools for the systematic analysis and visualization of electronic excitations. I. Formalism
journal, July 2014
- Plasser, Felix; Wormit, Michael; Dreuw, Andreas
- The Journal of Chemical Physics, Vol. 141, Issue 2
Hypermetallic polar molecules for precision measurements
journal, August 2019
- O'Rourke, Matthew J.; Hutzler, Nicholas R.
- Physical Review A, Vol. 100, Issue 2
Game of Frontier Orbitals: A View on the Rational Design of Novel Charge-Transfer Materials
journal, June 2018
- Ivanov, Maxim V.; Reid, Scott A.; Rathore, Rajendra
- The Journal of Physical Chemistry Letters, Vol. 9, Issue 14
DVM-Xα calculations on the ionization potentials of MXk+1− complex anions and the electron affinities of MXk+1 “superhalogens”
journal, April 1981
- Gutsev, G. L.; Boldyrev, A. I.
- Chemical Physics, Vol. 56, Issue 3
Dipolar quantum logic for freely-rotating trapped molecular ions
text, January 2018
- Hudson, Eric R.; Campbell, Wesley C.
- arXiv
Electronic Structure and Rydberg–Core Interactions in Hydroxycarbene and Methylhydroxycarbene
journal, June 2018
- Samanta, Bibek R.; Sutradhar, Subhasish; Fernando, Ravin
- The Journal of Physical Chemistry A, Vol. 122, Issue 30
Molecules cooled below the Doppler limit
text, January 2017
- Truppe, S.; Williams, H. J.; Hambach, M.
- arXiv
Toward an Exact One–Electron Picture of Chemical Bonding
book, January 1999
- Ortiz, J. V.
- Advances in Quantum Chemistry
Magneto-optical trapping of a diatomic molecule
text, January 2014
- Barry, J. F.; McCarron, D. J.; Norrgard, E. B.
- arXiv
Molecules cooled below the Doppler limit
journal, August 2017
- Truppe, S.; Williams, H. J.; Hambach, M.
- Nature Physics, Vol. 13, Issue 12
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989
- Dunning, Thom H.
- The Journal of Chemical Physics, Vol. 90, Issue 2
Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations
journal, August 2015
- Epifanovsky, Evgeny; Klein, Kerstin; Stopkowicz, Stella
- The Journal of Chemical Physics, Vol. 143, Issue 6
Benchmark full configuration interaction and equation-of-motion coupled-cluster model with single and double substitutions for ionized systems results for prototypical charge transfer systems: Noncovalent ionized dimers
journal, October 2007
- Pieniazek, Piotr A.; Arnstein, Stephen A.; Bradforth, Stephen E.
- The Journal of Chemical Physics, Vol. 127, Issue 16
Benchmarking Excited-State Calculations Using Exciton Properties
journal, January 2018
- Mewes, Stefanie A.; Plasser, Felix; Krylov, Anna
- Journal of Chemical Theory and Computation, Vol. 14, Issue 2
The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
journal, May 1993
- Stanton, John F.; Bartlett, Rodney J.
- The Journal of Chemical Physics, Vol. 98, Issue 9
Candidates for direct laser cooling of diatomic molecules with the simplest electronic system
journal, June 2018
- Li, Chuanliang; Li, Yachao; Ji, Zhonghua
- Physical Review A, Vol. 97, Issue 6
New tools for the systematic analysis and visualization of electronic excitations. II. Applications
journal, July 2014
- Plasser, Felix; Bäppler, Stefanie A.; Wormit, Michael
- The Journal of Chemical Physics, Vol. 141, Issue 2
Performance of the Spin-Flip and Multireference Methods for Bond Breaking in Hydrocarbons: A Benchmark Study
journal, December 2007
- Golubeva, Anna A.; Nemukhin, Alexandr V.; Klippenstein, Stephen J.
- The Journal of Physical Chemistry A, Vol. 111, Issue 50
Main group metal‐ligand interactions in small molecules: New insights from laser spectroscopy
journal, October 2001
- Ellis, Andrew M.
- International Reviews in Physical Chemistry, Vol. 20, Issue 4
A quantum defect model for the s , p , d , and f Rydberg series of CaF
journal, March 2011
- Kay, Jeffrey J.; Coy, Stephen L.; Wong, Bryan M.
- The Journal of Chemical Physics, Vol. 134, Issue 11
Analysis of Electronic Transitions as the Difference of Electron Attachment and Detachment Densities
journal, September 1995
- Head-Gordon, Martin; Grana, Ana M.; Maurice, David
- The Journal of Physical Chemistry, Vol. 99, Issue 39
Ab Initio Potential Energy Surface and Vibrational−Rotational Energy Levels of X 2 Σ + CaOH
journal, October 2002
- Koput, Jacek; Peterson, Kirk A.
- The Journal of Physical Chemistry A, Vol. 106, Issue 41
Laser-cooling molecules: Concept, candidates, and supporting hyperfine-resolved measurements of rotational lines in the A-X(0,0) band of CaH
journal, November 2004
- Rosa, M. D.
- The European Physical Journal D, Vol. 31, Issue 2
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
journal, September 2014
- Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny
- Molecular Physics, Vol. 113, Issue 2
Cross sections and photoelectron angular distributions in photodetachment from negative ions using equation-of-motion coupled-cluster Dyson orbitals
journal, September 2009
- Oana, C. Melania; Krylov, Anna I.
- The Journal of Chemical Physics, Vol. 131, Issue 12
2D Magneto-Optical Trapping of Diatomic Molecules
journal, April 2013
- Hummon, Matthew T.; Yeo, Mark; Stuhl, Benjamin K.
- Physical Review Letters, Vol. 110, Issue 14
Laser cooling of a diatomic molecule
text, January 2011
- Shuman, E. S.; Barry, J. F.; DeMille, D.
- arXiv
Laser cooling of a diatomic molecule
journal, September 2010
- Shuman, E. S.; Barry, J. F.; DeMille, D.
- Nature, Vol. 467, Issue 7317
Core-penetrating Rydberg series of BaF: s ∼ p ∼ d ∼ f supercomplexes
journal, April 1994
- Jakubek, Zygmunt J.; Field, Robert W.
- Physical Review Letters, Vol. 72, Issue 14
The Rydberg spectrum of CaF and BaF: Calculation by R -matrix and generalized quantum defect theory
journal, March 1997
- Arif, M.; Jungen, Ch.; Roche, A. L.
- The Journal of Chemical Physics, Vol. 106, Issue 10
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
journal, October 1955
- Mulliken, R. S.
- The Journal of Chemical Physics, Vol. 23, Issue 10
Alkali and alkaline earth metal compounds: core—valence basis sets and importance of subvalence correlation
journal, May 2003
- Iron, Mark A.; Oren, Mikhal; Martin, Jan M. L.
- Molecular Physics, Vol. 101, Issue 9
Challenges of laser-cooling molecular ions
text, January 2011
- Nguyen, Jason H. V.; Viteri, C. Ricardo; Hohenstein, Edward G.
- arXiv
Application of transition density matrix for analysis of excited states
journal, January 1976
- Luzanov, A. V.; Sukhorukov, A. A.; Umanskii, V. �.
- Theoretical and Experimental Chemistry, Vol. 10, Issue 4
Natural transition orbitals
journal, March 2003
- Martin, Richard L.
- The Journal of Chemical Physics, Vol. 118, Issue 11
All-electron and relativistic pseudopotential studies for the group 1 element polarizabilities from K to element 119
journal, March 2005
- Lim, Ivan S.; Schwerdtfeger, Peter; Metz, Bernhard
- The Journal of Chemical Physics, Vol. 122, Issue 10
Hypermetallic Polar Molecules for Precision Measurements
text, January 2019
- O'Rourke, Matthew J.; Hutzler, Nicholas R.
- arXiv
Laser cooling of the alkaline-earth-metal monohydrides: Insights from an ab initio theory study
journal, November 2014
- Gao, Yufeng; Gao, Tao
- Physical Review A, Vol. 90, Issue 5
Determination of CaOH and CaOCH 3 vibrational branching ratios for direct laser cooling and trapping
journal, May 2019
- Kozyryev, Ivan; Steimle, Timothy C.; Yu, Phelan
- New Journal of Physics, Vol. 21, Issue 5
3D Magneto-Optical Trap of Yttrium Monoxide
journal, November 2018
- Collopy, Alejandra L.; Ding, Shiqian; Wu, Yewei
- Physical Review Letters, Vol. 121, Issue 21
Dipolar Exchange Quantum Logic Gate with Polar Molecules
text, January 2018
- Ni, Kang-Kuen; Rosenband, Till; Grimes, David D.
- arXiv
Fluorescence branching ratios and magnetic tuning of the visible spectrum of SrOH
text, January 2017
- Nguyen, Duc-Trung; Steimle, Timothy C.; Kozyryev, Ivan
- arXiv
Sisyphus Laser Cooling of a Polyatomic Molecule
journal, April 2017
- Kozyryev, Ivan; Baum, Louis; Matsuda, Kyle
- Physical Review Letters, Vol. 118, Issue 17
Criticality of Symmetry in Rational Design of Chalcogenide Perovskites
journal, December 2017
- Nijamudheen, A.; Akimov, Alexey V.
- The Journal of Physical Chemistry Letters, Vol. 9, Issue 1
Laser spectroscopy of alkaline earth monoalkoxide free radicals
journal, April 1986
- Brazier, C. R.; Ellingboe, L. C.; Kinsey-Nielsen, S.
- Journal of the American Chemical Society, Vol. 108, Issue 9
Interacting Rydberg and valence states in radicals and molecules: experimental and theoretical studies
journal, April 2009
- Reisler, Hanna; Krylov, Anna I.
- International Reviews in Physical Chemistry, Vol. 28, Issue 2
Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K–Fr) and alkaline earth (Ca–Ra) elements
journal, December 2017
- Hill, J. Grant; Peterson, Kirk A.
- The Journal of Chemical Physics, Vol. 147, Issue 24
Laser cooling of BeCl and BeBr molecules in an ab initio method
journal, January 2015
- Wan, Ming-jie; Shao, Ju-xiang; Huang, Duo-hui
- Physical Chemistry Chemical Physics, Vol. 17, Issue 40
The electronic structure of the calcium monohalides. A ligand field approach
journal, June 1985
- Rice, Steven F.; Martin, Hans; Field, Robert W.
- The Journal of Chemical Physics, Vol. 82, Issue 11
Laser-coolable polyatomic molecules with heavy nuclei
text, January 2016
- Isaev, T. A.; Zaitsevskii, A. V.; Eliav, E.
- arXiv
Laser cooling of optically trapped molecules
journal, June 2018
- Anderegg, Loïc; Augenbraun, Benjamin L.; Bao, Yicheng
- Nature Physics, Vol. 14, Issue 9
Laser Cooled YbF Molecules for Measuring the Electron’s Electric Dipole Moment
journal, March 2018
- Lim, J.; Almond, J. R.; Trigatzis, M. A.
- Physical Review Letters, Vol. 120, Issue 12
Laser-cooled RaF as a promising candidate to measure molecular parity violation
journal, November 2010
- Isaev, T. A.; Hoekstra, S.; Berger, R.
- Physical Review A, Vol. 82, Issue 5
Rydberg states of calcium fluoride
journal, April 1993
- Harris, N. A.; Jungen, Ch.
- Physical Review Letters, Vol. 70, Issue 17
Electronic states and spin-forbidden cooling transitions of AlH and AlF
journal, January 2011
- Wells, Nathan; Lane, Ian C.
- Physical Chemistry Chemical Physics, Vol. 13, Issue 42
Polyatomic Candidates for Cooling of Molecules with Lasers from Simple Theoretical Concepts
journal, February 2016
- Isaev, Timur A.; Berger, Robert
- Physical Review Letters, Vol. 116, Issue 6
Relativistic small-core energy-consistent pseudopotentials for the alkaline-earth elements from Ca to Ra
journal, January 2006
- Lim, Ivan S.; Stoll, Hermann; Schwerdtfeger, Peter
- The Journal of Chemical Physics, Vol. 124, Issue 3
Optical Control of Reactions between Water and Laser-Cooled Be + Ions
journal, June 2018
- Yang, Tiangang; Li, Anyang; Chen, Gary K.
- The Journal of Physical Chemistry Letters, Vol. 9, Issue 13
Laser-coolable polyatomic molecules with heavy nuclei
journal, October 2017
- Isaev, T. A.; Zaitsevskii, A. V.; Eliav, E.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 50, Issue 22
Energies and electric dipole moments of the low lying electronic states of the alkaline earth monohalides from an electrostatic polarization model
journal, May 1989
- Törring, T.; Ernst, W. E.; Kändler, J.
- The Journal of Chemical Physics, Vol. 90, Issue 9
General framework for calculating spin–orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions
journal, July 2019
- Pokhilko, Pavel; Epifanovsky, Evgeny; Krylov, Anna I.
- The Journal of Chemical Physics, Vol. 151, Issue 3
Ultracold molecules and ultracold chemistry
journal, January 2009
- Bell, Martin T.; P. Softley, Timothy
- Molecular Physics, Vol. 107, Issue 2
Challenges of laser-cooling molecular ions
journal, June 2011
- Nguyen, Jason H. V.; Viteri, C. Ricardo; Hohenstein, Edward G.
- New Journal of Physics, Vol. 13, Issue 6
Proposal for Laser Cooling of Complex Polyatomic Molecules
journal, November 2016
- Kozyryev, Ivan; Baum, Louis; Matsuda, Kyle
- ChemPhysChem, Vol. 17, Issue 22
Magneto-optical trapping of a diatomic molecule
journal, August 2014
- Barry, J. F.; McCarron, D. J.; Norrgard, E. B.
- Nature, Vol. 512, Issue 7514
Ultracold Molecules under Control!
journal, April 2012
- Quéméner, Goulven; Julienne, Paul S.
- Chemical Reviews, Vol. 112, Issue 9
Precision Measurement of Time-Reversal Symmetry Violation with Laser-Cooled Polyatomic Molecules
journal, September 2017
- Kozyryev, Ivan; Hutzler, Nicholas R.
- Physical Review Letters, Vol. 119, Issue 13
Dyson orbitals for ionization from the ground and electronically excited states within equation-of-motion coupled-cluster formalism: Theory, implementation, and examples
journal, December 2007
- Melania Oana, C.; Krylov, Anna I.
- The Journal of Chemical Physics, Vol. 127, Issue 23
Vibrationally Resolved Photoelectron Spectroscopy of BO - and BO 2 - : A Joint Experimental and Theoretical Study
journal, February 2007
- Zhai, Hua-Jin; Wang, Lei-Ming; Li, Si-Dian
- The Journal of Physical Chemistry A, Vol. 111, Issue 6
Double-Resonance Spectroscopic Studies of Core-Penetrating Rydberg States of CaCl
journal, February 1999
- Li, Jian; Liu, Yaoming; Moss, David B.
- Journal of Molecular Spectroscopy, Vol. 193, Issue 2