Studies on Acetylene Blacks (Part1)
نویسندگان
چکیده
منابع مشابه
Studies of intersystem crossing dynamics in acetylene.
We report a new ab initio study of the acetylene T3 potential energy surface, which clarifies the nature of its energy minimum, and present computed equilibrium geometries and diabatic frequencies. This information enables the computation of harmonic vibrational overlap integrals of T3 vibrational levels with the S1 3nu3 state. The results of this calculation support the interpretation of two l...
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Abstract: Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward (C3H4) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of methylacetylene (C3H4) the pristine nanotubes is a bout -1.78kcal/mol. But when nanotube have been doped with Si and Al atomes, the adsorption energy of me...
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The ground state vinylidene–acetylene isomerization was investigated by ab initio molecular electronic structure theory. The coupled-cluster method with single, double, and noniterative inclusion of triple excitations @CCSD~T!#; with single, double, and noniterative inclusion of triple and quadruple excitations @CCSD~TQ!#; and with full single, double, and triple excitations ~CCSDT! were used t...
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This thesis contains five experimental spectroscopic studies that probe the vibration–rotation energy level structure of acetylene and some of its isotopologues. The emphasis is on the development of laser spectroscopic methods for high-resolution molecular spectroscopy. Three of the experiments use cavity ringdown spectroscopy. One is a standard setup that employs a non-frequency stabilised co...
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We have recently reported that there are significant genetic influences on the population variation in blood pressure in black twins in Los Angeles. The present cross-sectional study was undertaken to replicate these findings in a black twin population that lives in a different biosocial environment. We chose the Caribbean island nation of Barbados, where 96% of the population is black, the lit...
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ژورنال
عنوان ژورنال: TANSO
سال: 1954
ISSN: 1884-5495,0371-5345
DOI: 10.7209/tanso.4.153