Molecular potentials and relaxation dynamics

Conference · Fri Mar 27 04:00:00 EST 1981

OSTI ID:6405666

Karo, A M

The use of empirical pseudopotentials, in evaluating interatomic potentials, provides an inexpensive and convenient method for obtaining highly accurate potential curves and permits the modeling of core-valence correlation, and the inclusion of relativistic effects when these are significant. As an example, recent calculations of the chi/sup 1/..sigma../sup +/ and a/sup 3/..sigma../sup +/ states of LiH, NaH, KH, RbH, and CsH and the chi/sup 2/..sigma../sup +/ states of their anions are discussed. Pseudopotentials, including core polarization terms, have been used to replace the core electrons, and this has been coupled with the development of compact, highly-optimized basis sets for the corresponding one- and two-electron atoms. Comparisons of the neutral potential curves with experiment and other ab initio calculations show good agreement (within 1000 cm/sup -1/ over most of the potential curves) with the difference curves being considerably more accurate.

• Research Organization: Lawrence Livermore National Lab., CA (USA)
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 6405666
• Report Number(s): UCRL-85577; CONF-810442-2
• Country of Publication: United States
• Language: English

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74 ATOMIC AND MOLECULAR PHYSICS
ALKALI METAL COMPOUNDS
CESIUM COMPOUNDS
CESIUM HYDRIDES
CHARGED PARTICLES
COMPUTERIZED SIMULATION
ENERGY LEVELS
FUNCTIONS
GROUND STATES
HARTREE-FOCK METHOD
HYDRIDES
HYDROGEN COMPOUNDS
INTERATOMIC FORCES
IONS
LCAO METHOD
LITHIUM COMPOUNDS
LITHIUM HYDRIDES
MATHEMATICAL MODELS
MOLECULAR IONS
MOLECULAR MODELS
POTASSIUM COMPOUNDS
POTASSIUM HYDRIDES
RUBIDIUM COMPOUNDS
RUBIDIUM HYDRIDES
SIMULATION
SODIUM COMPOUNDS
SODIUM HYDRIDES
VALENCE
WAVE FUNCTIONS