Journal ArticleDOI
Configuration interaction studies of O3 and O+3. Ground and excited states
TLDR
In this article, the results of extensive configuration interaction calculations (double ζ basis) on the ground and 15 excited states of ozone and the eight lowest states of the ozone positive ion are carried out as a function of both bond length and bond angle.Abstract:
We report the results of extensive configuration interaction calculations (double ζ basis) on the ground and 15 excited states of ozone and the eight lowest states of the ozone positive ion. The studies on ozone are carried out as a function of both bond length and bond angle. We find that three excited states of ozone may be bound with respect to the ground states of O2 and O. Additional information is provided on the ring state (60 ° bond angle) previously reported. Two of the excited states of ozone are known spectroscopically and the ionization potentials of the first three states of O+3 are now known experimentally. These experimental results are in good agreement with the theoretical calculations.read more
Citations
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Journal ArticleDOI
Valence bond description of antiferromagnetic coupling in transition metal dimers
TL;DR: In this paper, a single configuration model containing nonorthogonal magnetic orbitals is developed to represent the important features of the antiferromagnetic state of a transition metal dimer.
Journal ArticleDOI
Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics
TL;DR: The ab initio multiple spawning (AIMS) method is a time-dependent formulation of quantum chemistry, whereby the nuclear dynamics and electronic structure problems are solved simultaneously as mentioned in this paper. But it does not consider the nonadiabatic effects which are crucial in modeling dynamics on multiple electronic states.
Journal ArticleDOI
The Xα valence bond theory of weak electronic coupling. Application to the low‐lying states of Mo2Cl84−
Louis Noodleman,Joe G. Norman +1 more
TL;DR: In this article, the authors introduced valence bond (VB) concepts into Xα theory and showed that the resulting Xα-VB model yields energy states which either are pure multiplets or can be combined by straightforward projection.
References
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Journal ArticleDOI
Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First‐Row Atoms
TL;DR: In this paper, the effects of contraction on the energies and one-electron properties of the water and nitrogen molecules were investigated, and the authors obtained principles which can be used to predict optimal contraction schemes for other systems without the necessity of such exhaustive calculations.
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
Excited States of H2O using improved virtual orbitals
TL;DR: In this paper, a technique for solving the Hartree-Fock equations is proposed which has the property that the virtual orbitals from the ground state wavefunction are variationally correct approximations to the self-consistent orbitals for the excited states.
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