Several lowest-lying singlet electronic states of vinyl fluoride, trans-, cis-, and 1,1-difluoroethylene, trifluoroethylene, and tetrafluoroethylene were investigated by using symmetry-adapted cluster configuration interaction theory. Basis sets up to Dunning's aug-cc-pVTZ augmented with appropriate Rydberg functions were utilized for the calculations. Calculated excitation energies show a good...

A ΣΠΣΠ(k) circuit C = ∑k i=1 Fi = ∑k i=1 ∏di j=1 fij is unmixed if for each i ∈ [k], Fi = fi1(x1) · · · fin(xn), where each fij is a univariate polynomial given in the sparse representation. In this paper, we give a polynomial time black-box algorithm of identity testing for the low degree unmixed ΣΠΣΠ(k) circuits. In order to obtain the black-box algorithm, we first show that a special class o...

A systematic investigation of low-lying states of Sc(2) using multireference perturbation theory (NEVPT2 and NEVPT3) indicates that the ground state of this system is (5)Sigma(u) (-) with r(e)=2.611 A, omega(e)=241.8 cm(-1), and D(e)=1.78 eV. This state is closely followed by other low-lying states of Sc(2): (3)Sigma(u) (-), (5)Delta(u), (3)Pi(g), (1)Pi(g), and (1)Sigma(u) (-). Our energy order...

In this talk I summarize a recently proposed mechanism to understand ππ scattering to 1 GeV. The model is motivated by the 1/NC expansion to QCD, and includes a current algebra contact term and resonant pole exchanges. Chiral symmetry plays an important role in restricting the form of the interactions. The existence of a broad low energy scalar (σ) is indicated.

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The mechanism of substitution water exchange reactions in square planar trans-Pt[(NH(3))(2)T(H(2)O)](n+) complexes is studied (T = H(2)O, NH(3), OH(-), F(-), Cl(-), Br(-), H(2)S, CH(3)S(-), SCN(-), CN(-), PH(3), CO, CH(3)(-), H(-), C(2)H(4)). The trans effect is explained in terms of sigma-donation and pi-back-donation whose relative strengths are quantified by the changes of electron occupatio...

Two strings $x$ and $y$ over $\Sigma \cup \Pi$ of equal length are said to \emph{parameterized match} (\emph{p-match}) if there is a renaming bijection $f:\Sigma \Pi \rightarrow \Sigma that identity on $\Sigma$ transforms (or vice versa). The \emph{p-matching} problem look for substrings in text p-match given pattern. In this paper, we propose suffix automata} (\emph{p-suffix automata}) directe...

We have used the Doppler-free, perturbation-facilitated optical-optical double-resonance technique to investigate the vibrational, rotational, and hyperfine structure of the 3 (3)Pi double minimum state of NaK. Since this electronic state arises from an avoided crossing with the nearby 4 (3)Pi state, we observe striking patterns in the data that provide a sensitive probe of the electronic wave ...