Charge asymmetry of the first excited rotational states of diatomic molecules using explicitly correlated all-particle Gaussian functions

ORAL

Abstract

Highly accurate interparticle distances and correlation functions of the HD$^+$ cation in its first rotationaly excited state found in the non-Born-Oppenheimer approach are reported. To describe each state, 8000 explicitly correlated Gaussian functions were used. After careful optimization of the linear and nonlinear parameters, the correlation function, expectation values for interparticle distances, and nuclear correlation functions were computed. The results allow to us explicate the charge asymmetry dependence on the vibrational excitation and the effects of the rotational excitation.

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Authors

  • Nikita Kirnosov

    The University of Arizona

  • Benjamin Bloom

    Department of Physics, University of Arizona, Tucson, AZ, National Institute for Materials Science, Tsukuba, Japan, The University of Electro-Communications, Tokyo, Langmuir Laboratory, New Mexico Tech, The University of Arizona, Brigham Young University, Department of Physics Colorado State University, Colorado School of Mines, National Renewable Energy Laboratory, University of Colorado Boulder, Principal Investigator, Graduate Student, Colorado State University, SSRL, SLAC, Department of Chemistry and Biochemistry, Brigham Young University, Department of Physics and Astronomy, Brigham Young University, National Tsing Hua University, Hsinchu, Taiwan, Colorado State Univ, JILA, University of Colorado at Boulder, NIST, JILA, University of Colorado at Boulder, Heinrich-Heine-Universitat, Department of Physics, University of Colorado Denver, Denver, CO 80217, Biomedical Engineering, University of Texas at Austin, Austin, TX, The University Centre in Svalbard, Utah State University, Utah Valley University, New Mexico State University, The George Washington University Nuclear Physics Research Group, Institute for Nuclear Physics at the Johannes Gutenberg University of Mainz, None, Colorado State Engineering Research Center, St. Petersburg Electrotechnical University in Saint Petersburg, Russia, University of California San Diego, Argonne National Laboratory, Los Alamos National Laboratory, Imperial College London, Space Dynamics Lab, Utah State University, Physics and CASS, Utah State University, Department of Chemistry, Colorado State University, Fort Collins, CO 80523, Department of Physics, Colorado State University, Fort Collins, CO 80523, Dept. of Electrical, Computer, and Energy Engineering, University of Colorado at Boulder, Dept. of Physics and Astronomy, University of Denver, CU Boulder, RASEI, NREL, University of Colorado, Rutgers, UTK, Joint Institute for Heavy Ion Research \& ORNL, University of Guelph, Insitituto de Estructura de la Materia, University of Toronto, INFN Laboratori Nazionali del Sud, University of York, University of Surrey, TRIUMF, Simon Frasier University, Universdad de Sevilla, Simon Fraser University, Univ of Utah, Univ of Wyoming, New Mexico Tech, GLOBALFOUNDRIES, IBM Systems and Technology Group, IBM Research Division, Irvine Valley College, University of Colorado - Boulder, Department of Physics, Arizona State University, Tempe, AZ, Department of Physics, New Mexico State University, Las Cruces, NM, Department of Physics, University of Michigan, Flint, MI, High Altitude Observatory, JILA, University of Colorado

  • Ludwik Adamowicz

    The University of Arizona