关于BN分子最低单重态和三重态电子态的扩散量子蒙特卡罗研究。

A diffusion quantum Monte Carlo study on the lowest singlet and triplet electronic states of BN molecule.

作者信息

Lu Shih-I

机构信息

Department of Applied Chemistry, Fooyin University, 151 Chinhsueh Road, Ta-Liao Hsiang, Kaohsiung Hsien, 831 Taiwan.

出版信息

J Chem Phys. 2005 Nov 1;123(17):174313. doi: 10.1063/1.2104347.

DOI:10.1063/1.2104347

PMID:16375534

Abstract

Ab initio calculation of both the lowest singlet and triplet electronic states of BN has been performed by the fixed-node Ornstein-Uhlenbeck diffusion quantum Monte Carlo method with the floating spherical Gaussian orbitals and spherical Gaussian geminals. The Monte Carlo calculation gives equilibrium bond lengths and equilibrium harmonic frequencies of 1.3317(7) A and 1529(7) cm(-1), respectively, for the lowest triplet state and 1.2751(7) A and 1709(8) cm(-1), respectively, for the lowest singlet state. Also, the Monte Carlo calculation reports an energy separation of 178(83) cm(-1) between the two electronic states and recommends the ground state is the lowest triplet state.

摘要

采用带浮动球形高斯轨道和球形高斯双电子基函数的固定节奥恩斯坦 - 乌伦贝克扩散量子蒙特卡罗方法，对BN的最低单重态和三重态电子态进行了从头算。蒙特卡罗计算给出，最低三重态的平衡键长和平衡谐振频率分别为1.3317(7) Å和1529(7) cm⁻¹，最低单重态的分别为1.2751(7) Å和1709(8) cm⁻¹。此外，蒙特卡罗计算报告这两个电子态之间的能量间隔为178(83) cm⁻¹，并表明基态是最低三重态。