Extended Coupled Cluster Approach for Molecular Properties: Study of H2O and HF Complexes
Abstract
:1. Introduction
2. Method
= < ϕo | (1 + Ω ) e -T H e T | ϕo >
= < ϕo | eΣ ( H e T ) L | ϕo> DL
+< ϕo | e Σ [Σ (1) ( H e T) L+ ( H e T T (1)) L] | ϕo>DL
3. Cubic-ECCSD Approximation
4. Results and Discussion
4.1. Water
4.1.1. Monomer
Basis | Method | Energy (au) | μ (D) | αxx (au) | α yy (au) |
DZP+diff P | SCF | -76.0494 | 2.206 | 7.43 | 5.92 |
MP2 | -76.2553 | 2.123 | 7.64 | 6.27 | |
ECCSD | -76.2783 | 2.102 | 7.62 | 6.21 | |
Sadlej | SCF | -76.0546 | 1.984 | 9.17 | 8.50 |
MP2 | -76.2688 | 1.854 | 10.10 | 9.78 | |
ECCSD | -76.2920 | 1.860 | 9.82 | 9.40 | |
Exptb | -76.4802 | 1.855 | 10.01 | 9.26 |
4.1.2. Dimer
Basis | Method | Energy (au) | μ (D) | αxx (au) | α yy (au) |
DZP+diffP | SCF | -152.1057 | 2.986 | 11.46 | 13.94 |
MP2 | -152.5195 | 2.825 | 13.00 | 14.87 | |
ECCSD | -152.5650 | 2.803 | 12.64 | 14.69 | |
Sadlej | SCF | -152.1153 | 2.775 | 16.87 | 17.72 |
MP2 | -152.5482 | 2.668 | 20.04 | 20.07 | |
ECCSD | -152.5942 | 2.658 | 19.20 | 19.39 | |
Expta/best theory | (13,8,4,2/8,4,2) MP2 | -152.7903 | 2.60-2.64 | ------ | ------ |
4.2. Hydrogen Fluoride
4.2.1. Monomer
Basis | Method | Energy (au) | μz (D) | αxx(au) | αzz (au) |
DZP + diff p | SCF | -100.0504 | 2.083 | 1.71 | 4.45 |
MP2 | -100.2527 | 1.987 | 1.90 | 4.75 | |
ECCSD | -100.2713 | 1.975 | 1.82 | 4.69 | |
Sadlej | SCF | -100.0550 | 1.923 | 4.33 | 5.60 |
MP2 | -100.2660 | 1.799 | 5.25 | 6.40 | |
ECCSD | -100.2845 | 1.798 | 5.12 | 6.30 | |
SACCSDLRa | -100.1517 | 1.782 | ----- | 6.521 | |
Exptb | ----- | 1.8265 | 5.08 | 6.40 |
4.2.2. Dimer
Basis | Method | Energy (au) | μ avg (D) | α xx (au) | αzz (au) | αyy (au) |
DZP+diffP | SCF | -200.1077 | 3.836 | 8.23 | 3.47 | 5.47 |
MP2 | -200.5133 | 3.811 | 9.27 | 3.81 | 5.91 | |
ECCSD | -200.5502 | 3.778 | 10.85 | 3.79 | 5.88 | |
Sadlej | SCF | -200.1163 | 3.640 | 11.28 | 8.53 | 9.46 |
MP2 | -200.5420 | 3.464 | 13.06 | 10.95 | 10.08 | |
ECCSD | -200.5795 | 3.462 | 12.71 | 9.69 | 10.60 | |
Expta | ------- | 3.0 | ----- | ----- | ------- |
4.2.3. Hydrogen fluoride – Water complex
Basis | Method | Energy | μ (D) | αxx (au) | αyy (au) | αzz (au) |
DZP+diffP | SCF | -176.1135 | 4.857 | 12.36 | 8.90 | 4.91 |
MP2 | -176.5225 | 4.680 | 13.68 | 9.27 | 5.29 | |
ECCSD | -176.5637 | 4.656 | 13.47 | 9.22 | 5.22 | |
Sadlej | SCF | -176.1216 | 4.606 | 15.35 | 12.82 | 11.48 |
MP2 | -176.5504 | 4.398 | 17.39 | 14.38 | 13.63 | |
ECCSD | -176.5824 | 4.395 | 17.11 | 13.98 | 13.14 | |
Expta | ------ | 3.82±.02 | ----- | ------ | -------- |
Acknowledgments
References
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Vaval, N.; Kumar, A.B.; Pal, S. Extended Coupled Cluster Approach for Molecular Properties: Study of H2O and HF Complexes. Int. J. Mol. Sci. 2001, 2, 89-102. https://doi.org/10.3390/i2020089
Vaval N, Kumar AB, Pal S. Extended Coupled Cluster Approach for Molecular Properties: Study of H2O and HF Complexes. International Journal of Molecular Sciences. 2001; 2(2):89-102. https://doi.org/10.3390/i2020089
Chicago/Turabian StyleVaval, Nayana, Aparna Basu Kumar, and Sourav Pal. 2001. "Extended Coupled Cluster Approach for Molecular Properties: Study of H2O and HF Complexes" International Journal of Molecular Sciences 2, no. 2: 89-102. https://doi.org/10.3390/i2020089