The study of molecular spectroscopy by ab initio methods

Bauschlicher, Charles W.; Langhoff, Stephen R.

doi:10.1021/cr00005a004

Cited by 40 publications

(24 citation statements)

References 25 publications

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“…10 Bauschlicher and Langhoff have reviewed the application of these methods to molecular spectroscopy. 11 Much effort has been expended designing basis sets for molecular calculations. These developments, however, tend to focus on the electronic ground state.…”

Section: Introductionmentioning

confidence: 99%

New and Unusual Bonding in Open Shell van der Waals Molecules Revealed by the Heavy Atom Effect: The Case of BAr

Sohlberg

Yarkony

1997

J. Phys. Chem. A

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Calculations are reported for the excited 1 4 Π and C 2 ∆ electronic states of BAr and the (nominally 2s2p 2 ) 4 P and 2 D states of atomic boron. It was found necessary to extend an augmented valence triple-zeta orbital basis set to correctly describe the C 2 ∆ state. This enhancement is necessitated by the near degeneracy of the valence 2s2p 2 2 D and Rydberg 2s 2 3d 2 D electron configurations in atomic boron, both of which are required to describe BAr C 2 ∆. Unexpectedly strong bonding in the C 2 ∆ state is found. This bonding is shown to have its root in a type of coordinate covalency, dative bonding, that is sensitive to electron correlation effects and is reflected in a large external heavy atom effect in the spin-orbit coupling of the 1 4 Π and C 2 ∆ states.

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Section: Introductionmentioning

confidence: 99%

New and Unusual Bonding in Open Shell van der Waals Molecules Revealed by the Heavy Atom Effect: The Case of BAr

Sohlberg

Yarkony

1997

J. Phys. Chem. A

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“…In recent years [1] ab initio calculations have greatly aided in the search and identification of new molecules.…”

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confidence: 99%

Theoretical determination of the spectroscopic constants ofCaH+

1993

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Fourth-order many-body perturbation-theory calculations of the spectroscopic constants of CaH+ are presented as an attempt to help identify possible astronomical or laboratory observations. The results for the rotational and vibrational constants are, respectively, 4.61 and 1511 cm . Similar calculations are made on MgH+, where comparison with experimental values shows excellent agreement, indicating reliable results for CaH+. PACS number(s): 31.20.Di, 33.20.Bx, 95.85.Bh

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“…Here U αβ (R) = α|H e |β , [5] are elements of the electronic potential energy matrix, and [7] couple adiabatic electronic states (20). Truncating the sums in Eq.…”

Section: Ii1 the Adiabatic Formulationmentioning

confidence: 99%