Chemistry is the experimental and theoretical study of materials on their properties at both the macroscopic and microscopic levels. 97148-39-5, Name is Ammonium (Z)-2-(furan-2-yl)-2-(methoxyimino)acetate, molecular formula is C7H10N2O4. In an article, author is Hodecker, Manuel,once mentioned of 97148-39-5, Quality Control of Ammonium (Z)-2-(furan-2-yl)-2-(methoxyimino)acetate.
Unitary coupled cluster ground- and excited-state molecular properties
A scheme for the calculation of molecular properties within the framework of unitary coupled-cluster (UCC) theory in both the electronic ground and excited states is presented. The scheme is based on an expectation-value ansatz, similar to the equation-of-motion coupled-cluster method or the intermediate state representation (ISR) approach of the algebraic-diagrammatic construction (ADC) scheme. Due to the UCC ansatz, the resulting equations cannot be given by closed-form expressions but need to be approximated. Explicit expressions for the expectation value of a general one-particle operator correct through second order in perturbation theory have been derived and coded for the electronic ground state as well as for excited states of predominant single-excitation character. The resulting equations are shown to be equivalent to those of the second-order ADC/ISR procedure. As first computational tests, the second-order UCC method (UCC2) and the one employing third-order amplitudes (also eigenvectors) together with the second-order density matrix, denoted as UCC3(2), are applied to the calculation of dipole moments for a series of small closed- and open-shell systems as well as 4-cyanoindole and 2,3-benzofuran and compared to full configuration interaction or experimental results. For the aromatic organic molecules, the UCC2 method is shown to be sufficient for the ground-state dipole moment, whereas the UCC3(2) scheme is superior for excited-state dipole moments.
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Reference:
Benzofuran – Wikipedia,
,Benzofuran | C8H6O – PubChem