C1sc00313e 2143..2161
نویسندگان
چکیده
We present a unified treatment of solvatochromic shifts in liquid-phase absorption spectra, and we develop a self-consistent state-specific vertical excitation model (called VEM) for electronic excitation in solution. We discuss several other approaches to calculate vertical excitations in solution as an approximation to VEM. We illustrate these methods by presenting calculations of the solvatochromic shifts of the lowest excited states of several solutes (acetone, acrolein, coumarin 153, indolinedimethinemalononitrile, julolidine-malononitrile, methanal, methylenecyclopropene, and pyridine) in polar and nonpolar solvents (acetonitrile, cyclohexane, dimethyl sulfoxide, methanol, n-hexane, n-pentane, and water) using implicit solvation models combined with configuration interaction based on single excitations and with time-dependent density functional theory.
منابع مشابه
On permutations which are 1324 and 2143 avoiding
We consider permutations which are 1324 and 2143 avoiding, where 2143 avoiding means that it is 2143 avoiding with the additional Bruhat restriction {2 ↔ 3}. In particular, for every permutation π we will construct a linear map Lπ and a labeled graph Gπ and will show that the following three conditions are equivalent: π is 1324 and 2143 avoiding; Lπ is onto; Gπ is a forest. We will also give so...
متن کاملGenerating Trees and Pattern Avoidance in Alternating Permutations
We extend earlier work of the same author to enumerate alternating permutations avoiding the permutation pattern 2143. We use a generating tree approach to construct a recursive bijection between the set A2n(2143) of alternating permutations of length 2n avoiding 2143 and the set of standard Young tableaux of shape 〈n, n, n〉, and between the set A2n+1(2143) of alternating permutations of length...
متن کاملA ug 2 00 2 Permutations Which Avoid 1243 and 2143 , Continued Fractions , and Chebyshev Polynomials ∗
Several authors have examined connections between permutations which avoid 132, continued fractions, and Chebyshev polynomials of the second kind. In this paper we prove analogues of some of these results for permutations which avoid 1243 and 2143. Using tools developed to prove these analogues, we give enumerations and generating functions for permutations which avoid 1243, 2143, and certain a...
متن کاملPermutations Which Avoid 1243 and 2143, Continued Fractions, and Chebyshev Polynomials
Several authors have examined connections between permutations which avoid 132, continued fractions, and Chebyshev polynomials of the second kind. In this paper we prove analogues of some of these results for permutations which avoid 1243 and 2143. Using tools developed to prove these analogues, we give enumerations and generating functions for permutations which avoid 1243, 2143, and certain a...
متن کامل’ s repository of research publications and other research outputs The enumeration of permutations avoiding 2143 and 4231
We enumerate the pattern class Av(2143, 4231) and completely describe its permutations. The main tools are simple permutations and monotone grid classes.
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