Significance of Non-Linear Terms in the Relativistic Coupled-Cluster Theory in the Determination of Molecular Properties
Abstract
:1. Introduction
2. Theory and Implementation
3. Results and Discussions
4. Conclusions
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Molecule | Method | PDM | |
---|---|---|---|
SrF | CASSCF-MRCI [46] | 3.36 | |
CASSCF-RSPT2 [46] | 3.61 | ||
Z-vector [47] | 3.45 | ||
LERCCSD [9,33] | 3.6 | 2.17 | |
FFCCSD [9] | 3.62 | 2.16 | |
X2C-MRCI [48] | 3.20 | ||
X2C-FSCC [48] | 3.46 | ||
DF (This work) | 2.99 | 1.54 | |
LERCCSD (This work ) | 3.57 | 2.15 | |
nLERCCSD (This work) | 3.60 | 2.16 | |
Experiment [26] | 3.4676(1) | ||
BaF | MRCI [49] | 2.96 | |
LERCCSD [33] | 3.4 | 6.50 | |
FFCCSD [9] | 3.41 | 6.46 | |
X2C-MRCI [48] | 2.90 | ||
X2C-FSCC [48] | 3.23 | ||
Z-vector [50] | 3.08 | ||
ECP-RASSCF [51] | 7.5 | ||
RASCI [52] | 7.28 | ||
MRCI [53] | 5.1 | ||
MRCI [54] | 6.1 | ||
DF (This work) | 2.61 | 4.81 | |
LERCCSD (This work) | 3.32 | 6.45 | |
nLERCCSD (This work) | 3.37 | 6.39 | |
Experiment (PDM) [55] | 3.17(3) | ||
HgF | CI [56] | 4.15 | 99.26 |
LERCCSD [57] | 2.61 | ||
MRCI [53] | 68 | ||
MRCI [54] | 95 | ||
DF (This work) | 4.11 | 105.69 | |
LERCCSD [8] | 115.42 | ||
FFCCSD [9] | 2.92 | 116.37 | |
LERCCSD (This work) | 3.25 | 114.93 | |
nLERCCSD (This work) | 3.45 | 113.77 | |
HgCl | CI [58] | 3.28 | |
LERCCSD [57] | 2.72 | ||
LERCCSD [8] | 113.56 | ||
FFCCSD [9] | 2.96 | 114.31 | |
DF (This work) | 4.30 | 104.33 | |
LERCCSD (This work) | 3.26 | 112.51 | |
nLERCCSD (This work) | 3.45 | 110.94 | |
HgBr | CI [58] | 2.62 | |
LERCCSD [57] | 2.36 | ||
LERCCSD [8] | 109.29 | ||
FFCCSD [9] | 2.71 | 109.56 | |
DF (This work) | 4.14 | 99.72 | |
LERCCSD (This work) | 2.62 | 109.38 | |
nLERCCSD (This work) | 2.94 | 107.42 | |
HgI | LERCCSD [57] | 1.64 | |
LERCCSD [8] | 109.3 | ||
FFCCSD [9] | 2.06 | 109.56 | |
DF (This work) | 3.61 | 99.27 | |
LERCCSD (This work) | 1.50 | 110.00 | |
nLERCCSD (This work) | 2.01 | 107.38 |
Molecule | HgF | HgCl | HgBr | HgI | SrF | BaF | |||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Term | Diagram | L | nL | L | nL | L | nL | L | nL | L | nL | L | nL |
DF | Figure 1i | 105.69 | 104.33 | 99.72 | 99.27 | 1.54 | 4.81 | ||||||
Figure 1ii | 17.09 | 13.11 | 17.05 | 12.21 | 19.83 | 14.76 | 23.85 | 15.71 | 0.63 | 0.61 | 1.79 | 1.60 | |
Figure 1iii | −1.85 | −0.28 | −2.01 | −0.25 | −2.65 | −0.62 | −3.66 | −0.41 | −1.86 | −1.00 | −7.65 | −2.00 | |
Figure 1iv | −1.41 | 0.16 | −1.40 | 0.28 | −1.21 | 0.47 | −1.56 | 1.16 | −9.01 | 4.80 | −6.47 | 7.60 | |
Figure 1v | 1.19 | 0.93 | 0.65 | 0.29 | 0.38 | −0.11 | 0.38 | −0.27 | 2.73 | 1.02 | 9.46 | 2.51 | |
Figure 1vi | 0.05 | 0.08 | 0.06 | 0.05 | −0.01 | −0.07 | −0.03 | −0.09 | −4.91 | −7.93 | −1.49 | −2.39 | |
Figure 1vii | 0.61 | 0.58 | 0.92 | 0.85 | 0.66 | 0.32 | 0.57 | 0.19 | 1.43 | 1.48 | 7.04 | 7.13 | |
Figure 1viii | −1.31 | −1.27 | −1.24 | −1.18 | −0.91 | −0.63 | −1.26 | −0.98 | 9.63 | 9.91 | −2.49 | −2.32 | |
Figure 1ix | −2.50 | −2.46 | −2.54 | −2.49 | −2.68 | −2.65 | −2.93 | −2.89 | 8.58 | 6.15 | 3.22 | 2.17 | |
Figure 1x | −0.17 | −0.17 | −0.15 | −0.14 | −0.14 | −0.13 | −0.13 | −0.11 | −2.17 | −1.93 | −6.87 | −6.83 | |
Figure 1xi | −1.22 | −1.40 | −1.50 | −1.47 | −1.65 | −1.85 | −1.96 | −1.99 | −1.96 | −2.17 | −7.54 | −7.71 | |
Figure 1xii | −0.17 | −0.17 | −0.15 | −0.14 | −0.14 | −0.13 | −0.13 | −0.11 | −2.17 | −1.93 | −6.87 | −6.83 | |
Figure 1xiii | −1.64 | −1.57 | −1.67 | −1.57 | −1.70 | −1.58 | −1.84 | −1.69 | −1.38 | −1.96 | −3.20 | −9.61 | |
Figure 1xiv | −0.10 | −0.10 | −0.10 | −0.10 | −0.10 | −0.10 | −0.10 | −0.10 | −5.39 | −5.53 | −2.28 | −2.33 | |
Figure 1xv | 0.77 | 0.74 | 0.36 | 0.37 | 0.08 | 0.12 | −0.37 | −0.21 | 4.42 | 4.51 | 2.82 | 3.18 | |
Figure 1xvi | −0.10 | −0.10 | −0.10 | −0.10 | −0.10 | −0.10 | −0.10 | −0.10 | −5.39 | −5.53 | −2.28 | −2.33 | |
Total | 114.93 | 113.77 | 112.51 | 110.94 | 109.38 | 107.42 | 110.00 | 107.38 | 2.15 | 2.16 | 6.45 | 6.39 |
Molecule | HgF | HgCl | HgBr | HgI | SrF | BaF | |||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Term | Diagram | L | nL | L | nL | L | nL | L | nL | L | nL | L | nL |
DF | Figure 1i | −767.04 | −925.61 | −1002.31 | −1075.83 | −375.75 | −578.39 | ||||||
Figure 1ii | −0.60 | −0.78 | −0.83 | −1.01 | −1.26 | −1.54 | −1.92 | −2.33 | 0.63 | 0.65 | 0.80 | 0.82 | |
Figure 1iii | 0.21 | 0.04 | 0.26 | 0.06 | 0.34 | 0.11 | 0.48 | 0.23 | 0.14 | −0.01 | 0.19 | −0.02 | |
Figure 1iv | −0.45 | 0.05 | −0.48 | 0.07 | −0.62 | 0.13 | −0.79 | 0.26 | −0.18 | −0.01 | −0.23 | −0.02 | |
Figure 1v | 0.10 | 0.11 | 0.13 | 0.13 | 0.20 | 0.19 | 0.30 | 0.29 | 2.44 | 2.53 | 3.04 | 3.13 | |
Figure 1vi | 0.01 | 0.01 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | −1.99 | 2.13 | 2.40 | 2.55 | |
Figure 1vii | 0.01 | 0.01 | 0.01 | −0.01 | −0.01 | −0.03 | 0.01 | −0.01 | 9.48 | 9.15 | 9.46 | 9.42 | |
Figure 1viii | 0.02 | 0.01 | 0.01 | 0.01 | 0.02 | 0.03 | 0.04 | 0.04 | 1.47 | 1.45 | −4.02 | 4.10 | |
Figure 1ix | 1.19 | 1.19 | 1.48 | 1.47 | 1.66 | 1.66 | 1.84 | 1.85 | 0.82 | 0.82 | 0.98 | 0.97 | |
Figure 1x | −0.01 | −0.01 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 9.92 | 1.57 | −2.43 | −2.99 | |
Figure 1xi | 1.14 | 1.16 | 1.40 | 1.41 | 1.57 | 1.62 | 1.73 | 1.81 | 0.79 | 0.78 | 0.95 | 0.94 | |
Figure 1xii | −0.01 | −0.01 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 9.22 | 1.57 | −2.43 | −2.99 | |
Figure 1xiii | −1.26 | −1.25 | −1.53 | −1.52 | −1.72 | −1.70 | −1.91 | −1.89 | −0.84 | −0.84 | −1.01 | −1.01 | |
Figure 1xiv | 0.01 | 0.01 | 0.01 | 0.01 | 0.00 | 0.00 | 0.01 | 0.00 | 7.35 | 7.37 | −8.38 | 0.01 | |
Figure 1xv | −1.23 | −1.21 | −1.51 | −1.48 | −1.70 | −1.67 | −1.91 | −1.85 | −0.83 | −0.83 | −0.99 | −0.98 | |
Figure 1xvi | 0.01 | 0.01 | 0.01 | 0.01 | 0.00 | 0.00 | 0.01 | 0.00 | 7.35 | 7.37 | −8.38 | 0.01 | |
NC | 771.15 | 929.91 | 1006.45 | 1079.44 | 378.74 | 581.00 | |||||||
Total | 3.25 | 3.45 | 3.26 | 3.45 | 2.62 | 2.94 | 1.50 | 2.01 | 3.57 | 3.60 | 3.32 | 3.37 |
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Prasannaa, V.S.; Sahoo, B.K.; Abe, M.; Das, B.P. Significance of Non-Linear Terms in the Relativistic Coupled-Cluster Theory in the Determination of Molecular Properties. Symmetry 2020, 12, 811. https://doi.org/10.3390/sym12050811
Prasannaa VS, Sahoo BK, Abe M, Das BP. Significance of Non-Linear Terms in the Relativistic Coupled-Cluster Theory in the Determination of Molecular Properties. Symmetry. 2020; 12(5):811. https://doi.org/10.3390/sym12050811
Chicago/Turabian StylePrasannaa, V. Srinivasa, Bijaya K. Sahoo, Minori Abe, and Bhanu P. Das. 2020. "Significance of Non-Linear Terms in the Relativistic Coupled-Cluster Theory in the Determination of Molecular Properties" Symmetry 12, no. 5: 811. https://doi.org/10.3390/sym12050811