Ab Initio Studies on Spectroscopic Constants for the HAsO Molecule

Qiushuang Xu; Meishan Wang; Yanliang Zhao; Chuanlu Yang; Xiaoguang Ma

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Ab Initio Studies on Spectroscopic Constants for the HAsO Molecule

机译：Ab Initio 关于散列分子的光谱常数研究

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src="http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jpcafh/2017/jpcafh.2017.121.issue-37/acs.jpca.7b01665/20170915/images/medium/jp-2017-01665q_0002.gif">The anharmonic force fields and spectroscopic constants of the electronic ground state (X?1A′) for the HAsO molecule are reported employing the MP2, B3LYP, B3P86, and B3PW91 methods with cc-pVQZ and cc-pV5Z basis sets. The calculated molecular geometries, rotational constants, vibrational frequencies, and anharmonic constants of the HAsO molecule are compared with the experimental data. It is found that the best agreement between the calculated results and experiment data is at the B3LYP/cc-pV5Z theoretical level. The predicted cubic and quartic force fields, vibration–rotation interaction constants, quartic and sextic centrifugal distortion constants, and Coriolis coupling constants of the HAsO molecule at the B3LYP/cc-pV5Z theoretical level are expected to be reliable.

机译：src =“http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jpcafh/2017/jpcafh.2017/jpcafh.2017.121.issue-37/acs.jpca.7b01665/20170915/images/medium 据报道，/JP-0002.GIF">哈索分子的电子接地状态的anharmonic力域和电子接地态的光谱常数（ x +×/β 1 a'）具有CC-PVQZ和CC-PV5Z基集的MP2，B3LYP，B3P86和B3PW91方法。将哈索分子的计算的分子几何形状，旋转常数，振动频率和无谐波常数与实验数据进行比较。发现计算结果和实验数据之间的最佳协议是B3LYP / CC-PV5Z理论水平。预期的立方体和四静脉场，振动旋转相互作用常数，四个和六分层离心畸变常数和B3LYP / CC-PV5Z理论水平的哈索分子的Coriolis耦合常数预期可靠。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2017年第37期|共7页
作者
Qiushuang Xu; Meishan Wang; Yanliang Zhao; Chuanlu Yang; Xiaoguang Ma;
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School of Physics and Optoelectronics Engineering Ludong University Yantai 264025 China;

School of Physics and Optoelectronics Engineering Ludong University Yantai 264025 China;

School of Physics and Optoelectronics Engineering Ludong University Yantai 264025 China;

School of Physics and Optoelectronics Engineering Ludong University Yantai 264025 China;

School of Physics and Optoelectronics Engineering Ludong University Yantai 264025 China;

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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. Ab Initio Studies on Spectroscopic Constants for the HAsO Molecule [J] . Qiushuang Xu, Meishan Wang, Yanliang Zhao, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2017,第37期

机译：Ab Initio 关于散列分子的光谱常数研究
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Ab Initio Studies on Spectroscopic Constants for the HAsO Molecule

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