Quantum Monte Carlo determination of the atomization energy and heat of formation of propargyl radical

被引:14
作者
Harkless, JAW [1 ]
Lester, WA
机构
[1] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA
[2] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA
关键词
D O I
10.1063/1.1305878
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The quantum Monte Carlo (QMC) method is used to compute the atomization energy and the heat of formation of the propargyl radical, C3H3. The effective core potential and fixed-node approximations are used in the diffusion Monte Carlo (DMC) variant of QMC. Two generalized gradient approximation density functionals, B3LYP and B3PW91, are also applied for comparison. The atomization energy determined by these methods is 606.12 kcal/mol (B3LYP), 610.24 kcal/mol (B3PW91), and 607.6(0.6) (DMC). The latter compares favorably with separate measurements of 608.0(3.0) and 608.5(1.2) kcal/mol. The Delta H-f(298) determined by these methods is 84.03 kcal/mol (B3LYP), 79.91 kcal/mol (B3PW91), 82.5(0.6) (DMC), and two independent measurements yield values of 82.5(3.0) and 81.5(1.2) kcal/mol. (C) 2000 American Institute of Physics. [S0021-9606(00)30231-8].
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页码:2680 / 2683
页数:4
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