Journal ArticleDOI
The structure of carbon trioxide
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In this article, the open and cyclic singlet forms of CO3 were investigated by means of ab initio calculations, and the results indicated that the cyclic form is much more stable than the open form and is thermodynamically stable toward dissociation into CO2 and O(3P).Abstract:
Open (1) and cyclic (2) singlet forms of CO3 were investigated by means of ab initio calculations. At the highest level of theory employed, MP2/6-31G* (which includes the effects of electron correlation), 2 was indicated to be much more stable than 1 and thermodynamically stable toward dissociation into CO2 and O(3P). The open form 1 has a long OO bond and can be regarded as a weak dative complex between CO2 and a singlet oxygen atom.read more
Citations
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Negative‐ion‐negative‐ion neutralization‐reionization (−NR−)
TL;DR: In this paper, the neutralization-reionization processes of neutralization and reionization were studied for the interrelated species [SF5]- and [SF 5]- and showed that both CO3 and HCO3 are stable neutral species with lifetime greater than 0.7 μs.
Journal ArticleDOI
Influence of Hydroxyl Substitution on Benzyne Properties. Quantum Chemical Characterization of the Didehydrophenols
TL;DR: As shown for other arynes, the singlet-triplet splittings can also be accurately estimated by correlation with proton hyperfine coupling constants in antecedent monoradicals, these values being accessible from very economical calculations.
Journal ArticleDOI
Electronic structure of carbon trioxide and vibronic interactions involving Jahn-Teller states.
Tim Kowalczyk,Anna I. Krylov +1 more
TL;DR: The electronic structure of CO3 is characterized by equation-of-motion and coupled-cluster methods and C(2v) and D(3h) isomers are considered, and vibronic interactions are enhanced by the Jahn-Teller character of the excited states.
Journal ArticleDOI
The electronic structure and stability of asymmetric dinitrogen dioxide (a‐N2O2)
TL;DR: In this paper, the electronic structure of asymmetric dinitrogen dioxide (a•N2O2) has been studied by ab initio calculations and a stable structure in Cs symmetry, of similar geometry to FN3, is predicted for the lowest 1A' state.
Journal ArticleDOI
A theoretical study of the force field for carbon trioxide
TL;DR: In this article, the cyclic, cyclic and open structures of CO 3, based on the physical reasonableness of valence force constants are shown to be invalid owing to the dependence of conventional "rigid" force constants upon the choice of the valence coordinates.
References
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Journal ArticleDOI
The influence of polarization functions on molecular orbital hydrogenation energies
P. C. Hariharan,John A. Pople +1 more
TL;DR: In this paper, a split-valence extended gaussian basis set was used to obtain the LCAO-MO-SCF energies of closed shell species with two non-hydrogen atoms.
Journal ArticleDOI
Note on an Approximation Treatment for Many-Electron Systems
Chr. Møller,Milton S. Plesset +1 more
TL;DR: In this article, a perturbation theory for treating a system of n electrons in which the Hartree-Fock solution appears as the zero-order approximation was developed, and it was shown by this development that the first order correction for the energy and the charge density of the system is zero.
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Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules
TL;DR: In this article, an extended basis set of atomic functions expressed as fixed linear combinations of Gaussian functions is presented for hydrogen and the first row atoms carbon to fluorine, where each inner shell is represented by a single basis function taken as a sum of four Gaussians and each valence orbital is split into inner and outer parts described by three and one Gaussian function, respectively.
Journal ArticleDOI
Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals
TL;DR: In this article, a least square representation of Slater-type atomic orbitals as a sum of Gaussian-type orbitals is presented, where common Gaussian exponents are shared between Slater−type 2s and 2p functions.
Journal ArticleDOI
Gaussian‐Type Functions for Polyatomic Systems. II
Sigeru Huzinaga,Catalina Arnau +1 more
TL;DR: In this article, the use of a linear combination of Gaussian type orbitals (CGTO) instead of an individual Gaussian-type orbital (GTO) as a unit of basis functions for large-scale molecular calculations is discussed.