# A nonorthogonal CI treatment of symmetry breaking in sigma formyloxyl radical

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The structure of ClO2 has been calculated for the X 2Aâ€˜ ground state using unrestricted Hartreeâ€“Fock (UHF), unrestricted second-order Mo/llerâ€“Plesset perturbation (UMP2), configuration interaction using single and double excitation (CISD), and quadratic configuration...

- Multiconfiguration time-dependent Hartree studies of the Cl2Ne vibrational predissociation dynamics. Fang, Jian-Yun; Guo, Hua // Journal of Chemical Physics;2/1/1995, Vol. 102 Issue 5, p1944
The vibrational predissociation of a van der Waals complex (Cl2Ne) is studied using a method based on the multiconfiguration time-dependent Hartree approximation. The three-dimensional wave function is first expanded to the time-independent Cl2 vibrational bases and the Hartree approximation is...

- A study of the energetics of the Cl2/MgO(001) interface using correlation corrected periodic Hartreeâ€“Fock theory. McCarthy, Maureen I.; Hess, Anthony C.; Harrison, N. M.; Saunders, V. R. // Journal of Chemical Physics;4/15/1993, Vol. 98 Issue 8, p6387
The energetics of the Cl2/MgO(001) interface were investigated using the ab initio periodic Hartreeâ€“Fock (PHF) method and local density functional correlation corrections to PHF theory, as implemented in the program CRYSTAL92. Estimates of the correlation corrected PHF energies are made...

- Fock-space multi-reference coupled-cluster response with the effect of triples on dipole moment of ClO and SF radicals. RAVICHANDRAN, LALITHA; BHATTACHARYA, DEBARATI; VAVAL, NAYANA; PAL, SOURAV // Journal of Chemical Sciences;Jan2012, Vol. 124 Issue 1, p223
Dipole moment calculations of SF and ClO radicals have been carried out using the recently developed partial triples correction to Fock-space multi-reference coupled cluster method. Theoretical calculation of the doublet SF and ClO radicals is useful due to their importance in atmospheric...

- Computational synthesis of C cyano- and azopolyderivatives. Sheka, Elena // Journal of Molecular Modeling;Apr2012, Vol. 18 Issue 4, p1409
The cyanation of C to C(CN) and the aziridination of C to C(NH) were studied by an unrestricted broken spin symmetry Hartree-Fock approach implemented in semiempirical codes based on the AM1 technique. The calculations focused on the successive addition of CN and NH moieties to the fullerene...

- Group theoretical analysis of the Hartreeâ€“Fockâ€“Bogoliubov equation. II.The case of the electronic system with tricrinic lattice symmetry. Ozaki, Masa-aki // Journal of Mathematical Physics;Jul85, Vol. 26 Issue 7, p1521
This paper describes a group theoretical classification of the temperatureâ€”Hartree-FockBogoliubov (HFB) equation in a crystalline solid system and the electronic state of the system. It is shown that the state with a single-order parameter (charge density wave, spin density wave, etc.) is...

- Interelectronic moments of atoms in position and momentum spaces. Koga, Toshikatsu; Matsuyama, Hisashi // Journal of Chemical Physics;11/22/1997, Vol. 107 Issue 20, p8510
Discusses the calculation of interelectronic moments in position and momentum space of atomic systems within the Hartree-Fock framework. Structure of intracule density;Moments from characteristic function; Interelectronic moments in momentum space.

- Time-dependent rotated Hartree: Formal development. Meyer, H.-D.; Kucˇar, J.; Cederbaum, L. S. // Journal of Mathematical Physics;Jun88, Vol. 29 Issue 6, p1417
A new approximation for solving the time-dependent SchrÃ¶dinger equation is proposed. It improves the time-dependent Hartree approximation by including time-dependent unitary operators acting on the Hartree product. This allows for the approximate description of the correlation between the...

- Erratum: Spin-unrestricted time-dependent Hartreeâ€“Fock theory of frequency-dependent linear and nonlinear optical properties [J. Chem. Phys. 104, 6590 (1996)]. Karna, Shashi P. // Journal of Chemical Physics;10/8/1996, Vol. 105 Issue 14, p6091
Presents a correction on an article about spin-unrestricted time-dependent Hartree-Fock theory of frequency-dependent linear and nonlinear optical properties.