Accurate Heats of Formation for BF_n, BF_n~+, BCl_n, and BCl_n~+ for n = 1 - 3

Charles W. Bauschlicher Jr.; Alessandra Ricca

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Accurate Heats of Formation for BF_n, BF_n~+, BCl_n, and BCl_n~+ for n = 1 - 3

机译：对于n = 1-3的BF_n，BF_n〜+，BCl_n和BCl_n〜+的精确形成热

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Accurate heats of formation are computed for BF_n, BF_n~+, BCl_n, and BCl_n~+, for n = 1 - 3. The geometries and vibrational frequencies are determined at the B3L YP level of theory. The energetics are determined at the CCSD(T) level of theory. Extrapolation to the basis set limit is discussed. Spin-orbit, scalar relativistic, and core-valence correlation are accounted for. The temperature dependence of the heat of formation, heat capacity, and entropy is computed for the temperature range 300-4000 K and fit to a polynomial.

机译：对于n = 1-3，计算了BF_n，BF_n〜+，BCl_n和BCl_n〜+的精确地层热量。几何形状和振动频率在理论上的B3L YP级别确定。能量是在CCSD（T）的理论水平上确定的。讨论了对基本集极限的外推。自旋轨道，标量相对论和核心价相关被考虑。在300-4000 K的温度范围内计算地层热，热容和熵的温度依赖性，并拟合多项式。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1999年第21期|共6页
作者
Charles W. Bauschlicher Jr.; Alessandra Ricca;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Accurate Heats of Formation for BF_n, BF_n~+, BCl_n, and BCl_n~+ for n = 1 - 3 [J] . Charles W. Bauschlicher Jr., Alessandra Ricca The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1999,第21期

机译：对于n = 1-3的BF_n，BF_n〜+，BCl_n和BCl_n〜+的精确形成热
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机译：通过使用XYG3型双杂交功能预测多环饱和烃的形成精确热量
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机译：iPEPICO对选定的能量，丙烷和i-C _3H_7X〜+离子的解离动力学：i-C_3H_7〜+，i -C_3H _7Cl，i -C_3H_7Br和I -C_3H _7I的精确形成热
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机译：精确预测形成，汽化和升华的热量
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6. The conserved 3-flanking sequence AATGGAAATG of the wheat histone H3 gene is necessary for the accurate 3-end formation of mRNA. [O] . N Ohtsubo, M Iwabuchi 1994

机译：小麦组蛋白H3基因的保守3侧翼序列AATGGAAATG对于mRNA的准确3端形成是必需的。
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机译：精确的ab initio四次力场，振动频率和FCN，FNC，ClCN和ClNC的形成热

Accurate Heats of Formation for BF_n, BF_n~+, BCl_n, and BCl_n~+ for n = 1 - 3

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