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Showing 1 to 11 of 11 for “"Potential Energy Curves"”.
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A comparison of theoretical and observed bridging bond lengths and angles in condensed phosphates and sulfates
… observed in solid phosphates and sulfates. Potential energy curves calculated for both molecules relate the observed bridging bond length and angle variations in their solids. Orbital population analyses for both molecules suggest that all five 3d-orbitals play a role in bonding instead of …
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Calculations of small transition metal molecules relating to catalysis
… NiH2, and CuH2. Both ground state properties and potential energy curves were obtained. It was found that the transition metal 3d-orbitals do not participate significantly in the bonding of these molecules. Rather, the bonds involve mainly the 4s and 4sp hybrid orbitals. The diatomic hydride …
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Electron Correlation Studies of Weakly Bonded Systems
… the CEPA approximations. The SCEP, CEPA, and CCD potential energy curves of the closed shell dimers of the homo-nuclear series He(,2), Be(,2), and Mg(,2) and the hetero-nuclear series HeBe, HeMg, BeMg are reported. The SCEP and CCD curves are similar suggesting that the size-consistency error is …
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Probing weakly bound long-range Rydberg molecules by quantum beating experiments in rubidium vapor
… on which various quantum beats are identified. Energy spacings between adjacent vibrational levels within each LRRM's quantum well manifest on the spectrum as overtones on both sides of the 7$s$-5$d_{5/2}$ and 8$s$-6$d_{5/2}$ atomic quantum beats at 18.225 THz and 10.726 THz, respectively. From …
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Luminescence Spectroscopy of Strontium and Barium atoms isolated in Low Temperature Solids – an experimental and theoretical study
… a lifetime of 15 ns is observed for the lowest energy transition of Sr2. In contrast, the lowest energy transition of Ba2 is completely quenched – this behaviour is consistent with the absence of vibrational structure on the near-IR absorption band of Ba2, indicating that a lifetime broadening …
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CARS studies of the quenching of excited sulfur atoms by rare gases: Fine structure selectivity in electronic-to-translational energy transfer
… calculations of the relevant low-lying Ar-S potential curves suggest that quenching proceeds through a single energetically accessible intersection between molecular terms, which, when correlation and coupling rules are considered, leads adiabatically to the $\sp3P\sb0$ product level that is …
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Dissociation dynamics of diatomic molecules in intense fields
… investigated by analyzing their fragment kinetic-energy release (KER) spectra as a function of the pump-probe delay τ. Lastly, the electron localization is studied for long circularly polarized laser pulses. Chapter 5 covers the dissociation dynamics of O[subscript]2[superscript]+ in an IR laser …
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Librational displacements of silicate tetrahedra in response to temperature and pressure
… quadratic surfaces of equal configurational potential energy about the mean position of an atom, then an analysis of the these displacements should provide detailed information about the SiO₄ group and the crystal. The apparent SiO bond lengths recorded for silicates over a range of …
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Extension and applications of the GVVPT2 method to the study of transition metals
… theory (GVVPT2) method, a variant of MRPT. All potential energy curves (PECs) obtained in these studies were smooth and continuous; that is, they are free from wiggles or inflexion points. In order to account for relativistic effects, which become important in heavy elements, the GVVPT2 method …
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Trend Analyses of the Abundances of Atmospheric Molecules
… the A - X transition dipole moment function. Potential energy curves and line strengths were calculated with Le Roy's RKR1 and LEVEL programs. Line intensities and Einstein A values were calculated with Western's PGOPHER program after converting the Hund's case (b) output of LEVEL to Hund's …
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Quantum beating of rubidium: Interference between atomic coherences and long range atom-atom interactions
Submission published under a 24 month embargo labeled 'Closed Access', the embargo will last until 2026-12-01