Self‐Consistent Molecular Orbital Methods. X. Molecular Orbital Studies of Excited States with Minimal and Extended Basis Sets

We have theoretically studied the photodissociation spectroscopy of Ca +-formaldehyde complex using the TD-B2-PLYP method. The SDD pseudopotential and basis sets for Ca and 6-31++G (2df, 2pd) basis sets for C , H , and O atoms were employed in all calculations. In this way, we have reassigned the photodissociation spectroscopy of this complex. All experimentally observed spectral features can be well explained by our calculation. Besides the charge–dipole interaction, a strong molecule–orbital interaction also exists in the excited states and plays an important role in photoexcitation of the Ca+–CH2O complex.

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Ab initio molecular orbital calculations of the ground and excited states of the permanganate and chromate ions

Proceedings of the Royal Society of London Series A - Mathematical and Physical Sciences ◽

10.1098/rspa.1970.0203 ◽

1970 ◽

Vol 320 (1541) ◽

pp. 161-173 ◽

Cited By ~ 68

Keyword(s):

Molecular Orbital ◽

Excited States ◽

Slater Type Orbitals ◽

Molecular Orbital Calculations ◽

Field Equations ◽

Chromate Ions ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

State Wavefunctions

The bonding in the permanganate and chromate ions is described by means of self-consistent field molecular orbital calculations employing a basis of Slater type orbitals expanded in Gaussian type functions. A new procedure for the solution of the self-consistent field equations is described and applied to the ions studied here. Excited state wavefunctions are calculated using configuration interaction considering all singly excited configurations involving all virtual and valence orbitals. The calculated transition energies and transition moments are compared with those from the experimental electronic spectra.

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ChemInform Abstract: SELF-CONSISTENT MOLECULAR ORBITAL METHODS. 21. SMALL SPLIT-VALENCE BASIS SETS S FOR FIRST-ROW ELEMENTS

Chemischer Informationsdienst ◽

10.1002/chin.198018062 ◽

1980 ◽

Vol 11 (18) ◽

Author(s):

J. S. BINKLEY ◽

J. A. POPLE ◽

W. J. HEHRE

Keyword(s):

Molecular Orbital ◽

Basis Sets ◽

Valence Basis Sets ◽

Self Consistent ◽

Split Valence

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Molecular orbital theory of the properties of inorganic and organometallic compounds 4. Extended basis sets for third-and fourth-row, main-group elements

Journal of Computational Chemistry ◽

10.1002/jcc.540070313 ◽

1986 ◽

Vol 7 (3) ◽

pp. 359-378 ◽

Cited By ~ 376

Author(s):

K. D. Dobbs ◽

W. J. Hehre

Keyword(s):

Molecular Orbital ◽

Organometallic Compounds ◽

Main Group ◽

Basis Sets ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Main Group Elements ◽

Extended Basis

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Ab initio molecular orbital study of simple 1,3-dipolar reactions

Australian Journal of Chemistry ◽

10.1071/ch9760465 ◽

1976 ◽

Vol 29 (3) ◽

pp. 465 ◽

Cited By ~ 27

Author(s):

D Poppinger

Keyword(s):

Transition State ◽

Ab Initio ◽

Molecular Orbital ◽

Transition States ◽

Basis Sets ◽

Molecular Orbital Calculations ◽

Molecular Orbital Study ◽

Orbital Study ◽

Extended Basis ◽

Optimized Geometries

Ab initio molecular orbital calculations with minimal and extended basis sets have been carried out for the 1,3-dipolar addition of fulminic acid to acetylene, ethylene, ethynamine and propynenitrile. Optimized geometries are reported for the transition states HCNO+C2H2, HCNO+C2H4, HCNO+ C2HNH2, for the adducts isoxazole and 2-isoxazoline, and for nitrosocyclopropene as a possible intermediate. The calculations indicate that (a) these 1,3-dipolar reactions are synchronous processes, (b) the geometry of the transition state is insensitive to substitution and (c) of the isomeric substituted adducts, 5-aminoisoxazole and isoxazole-4-carbonitrile should be formed preferentially.

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