Efficient Monte Carlo algorithms and a mixed-basis set electronic structure program were used to compute from first principles the vapor-liquid coexistence curve of water.A water representation based on the Becke- Lee-Yang-Parr exchange and correlation functionals yields a saturated liquid density of 900 kg/m~3 at 323 K and normal boiling and critical temperatures of 350 and 550 K,respectively.An analysis of the structural and electronic properties of the saturated liquid phase shows an increase of the asymmetry of the local hydrogen-bonded structure despite the persistence of a 4-fold coordination and decreases of the molecular dipole moment and of the spread of the lowest unoccupied molecular orbital with increasing temperature.
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机译：使用高效的蒙特卡洛算法和混合基集电子结构程序从第一原理计算水的气液共存曲线。基于Becke-Lee-Yang-Parr交换和相关函数的水表示产生饱和液体分别在323 K和350和550 K的正常沸腾和临界温度下密度分别为900 kg / m〜3。对饱和液相的结构和电子性质的分析表明，局部氢键的不对称性增加尽管存在4倍配位的持久结构，并且分子偶极矩减小，并且最低的未占据分子轨道随温度升高而散布。
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