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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A new nonsymmetric As(OH)(3) species. Comparison with the known C-3 species and themochemistry at the HF, DFT(B3LYP), MP2, MP4, and CCSD(T) levels of theory
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A new nonsymmetric As(OH)(3) species. Comparison with the known C-3 species and themochemistry at the HF, DFT(B3LYP), MP2, MP4, and CCSD(T) levels of theory

机译：一个新的非对称As（OH）（3）物种。在理论的HF，DFT（B3LYP），MP2，MP4和CCSD（T）水平上与已知C-3种类和热化学的比较

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A new nonsymmetric As(OH)(3) species that is more stable than the C-3 structure is found at HF, Density Functional Theory (B3LYP), MP2, MP4 and CCSD(T) levels with the Stuttgart RECP-basis for As and the aug-cc-pvdz/pvtz extended basis sets. Transition state (TS) geometries are close to the C-3 one. Energy differences and interconversion barriers become smaller with increasing inclusion of electronic correlation. However, for MP4 and CCSD(T) descriptions, these differences increase by more than 100% when basis set goes from the AVDZ to AVTZ quality. Zero point energy (ZPE) corrections are essential and have been taken into account at all levels of theory; although this leads to barrier collapse at the B3LYP, MP2, MP4 and CCSD(T) levels, the C-1 isomer remains more stable than the C-3 one. MP2/AVTZ infrared spectra are also given for the C-1 and C-3 isomers as guiding data for future IR studies in the gas phase.
机译：在HF，密度泛函理论（B3LYP），MP2，MP4和CCSD（T）水平下，以斯图加特RECP为基础，发现了一种比C-3结构更稳定的新非对称As（OH）（3）物种。以及aug-cc-pvdz / pvtz扩展基集。过渡态（TS）的几何形状接近C-3。随着电子相关性的增加，能量差和互变壁垒变小。但是，对于MP4和CCSD（T）的描述，当基数从AVDZ变为AVTZ质量时，这些差异会增加100％以上。零点能量（ZPE）校正是必不可少的，并且已在所有理论水平上得到考虑;尽管这会导致B3LYP，MP2，MP4和CCSD（T）级别的势垒崩溃，但C-1异构体仍比C-3异构体稳定。还给出了C-1和C-3异构体的MP2 / AVTZ红外光谱，作为未来气相研究IR的指导数据。

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