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W1569683617 abstract "The vibrational spectrum and structure of (2Σ+)He–MgH2+ has been investigated using relativistically-corrected UCCSD(T). Vibrational wave functions for low-lying l=0 states were obtained numerically using a w co-ordinate Eckart–Watson vibrational Hamiltonian, in conjunction with an embedded analytical UCCSD(T) potential. For the ground vibrational state, vibration-averaged Mg–H and Mg–He bond lengths differ by −33 and 53 ma0 from those corresponding to the ab initio potential surface minimum. Vibration transition moment integrals and associated radiative properties of (2Σ+)He–MgH2+ have been calculated using an adapted quadrature scheme, in conjunction with an embedded analytical UCCSD(T) dipole moment function." @default.
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W1569683617 date "2009-01-01" @default.
W1569683617 modified "2023-09-25" @default.
W1569683617 title "Ab initio vibrational spectrum of <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML altimg=si104.gif display=inline overflow=scroll><mml:mrow><mml:mo stretchy=false>(</mml:mo><mml:msup><mml:mrow /><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup><mml:msup><mml:mrow><mml:mi mathvariant=normal>Σ</mml:mi></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msup><mml:mo stretchy=false>)</mml:mo><mml:mtext>He</mml:mtext><mml:ms>–</mml:ms><mml:msup><mml:mrow><mml:mtext>MgH</mml…" @default.
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