Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 11, Issue 15, Pages 6435-6442Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.0c01891
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Funding
- National Science Foundation [CHE-1954348]
- U.S. Department of Energy, Office of Science, Offices of Basic Energy Sciences and Advanced Scientific Computing Research, Scientific Discovery through Advanced Computing (SciDAC) program
- IDREAM (Interfacial Dynamics in Radioactive Environments and Materials), an Energy Frontier Research Center - U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES)
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The accurate description of excited vibronic states is important for modeling a wide range of photoinduced processes. The nuclear-electronic orbital (NEO) approach, which treats specified protons on the same level as the electrons, can describe excited electronic-protonic states. Herein the multicomponent equation-of-motion coupled cluster with singles and doubles (NEO-EOM-CCSD) method and its time-domain counterpart, TD-NEO-EOM-CCSD, are developed and implemented. The application of these methods to the HCN molecule highlights their capabilities. These methods predict qualitatively reasonable energies and intensities for a combination band corresponding to simultaneous excitation of two vibrational modes, as well as an overtone. These methods also describe states with double excitation character, such as excited electronic-protonic states corresponding to the simultaneous excitation of an electron and a proton. The ability of the NEO-EOM-CCSD method and its time-dependent counterpart to describe combination bands, overtones, and double excitations will enable a wide range of photochemical applications.
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