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Journal of Physical Chemistry A

Volumn 111, Issue 31, 2007, Pages 7640-7645

Computational spectroscopy of carbon monoxide isotopomers in helium clusters

(3) Škrbić, Tatjana a Moroni, Saverio a Baroni, Stefano a

a DEMOCRITOS NATIONAL SIMULATION CENTER (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; HELIUM; QUANTUM COMPUTERS; SOLVATION; SPECTROSCOPIC ANALYSIS;

CLUSTER SIZES; COMPUTATIONAL SPECTROSCOPY; ISOTOPOMERS;

CARBON MONOXIDE;

EID: 34548015247 PISSN: 10895639 EISSN: None Source Type: Journal
DOI: 10.1021/jp071740y Document Type: Article

Times cited : (25)

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22
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- The results are unbiased in the limit of large projection time (β) and short time step (ε, Furthermore, for the given statistical precision, the accuracy of the inverse Laplace transform may depend on the interval (0, τmax) of the computed imaginary-time correlation functions. In this work, the results pertaining to the CBS+corr potential are obtained with β, 0.5, ε, 10-3, and τmax, 0.5 K -1, which implies sampling paths with 1500 time slices. With this choice of τmax, the rotational energies for small N are slightly overestimated. The SAPT results, obtained with τmax, 0.7 and ε, 5 × 10-4, are better converged for small sizes
- -4, are better converged for small sizes.

23
- 34548037430
- After Figure 2 of ref 7 (top trace) we have used weights in the ratios 87:125:17:36:50 for the lines assigned to 13, 14, 15a, 15b, and 16, respectively, in the conventional numbering.
- After Figure 2 of ref 7 (top trace) we have used weights in the ratios 87:125:17:36:50 for the lines assigned to 13, 14, 15a, 15b, and 16, respectively, in the conventional numbering.

24
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- The error bars reported in the figures and the tables represent the statistical noise. The present results favor the D assignment under the assumption that other sources of bias (such as imperfections of the potential energy surface or the possible uncertainty related to the number of terms used to fit the imaginary-time correlation functions [ref 13]) have a sufficiently smooth dependence on N.
- The error bars reported in the figures and the tables represent the statistical noise. The present results favor the D assignment under the assumption that other sources of bias (such as imperfections of the potential energy surface or the possible uncertainty related to the number of terms used to fit the imaginary-time correlation functions [ref 13]) have a sufficiently smooth dependence on N.

25
- 34548015852
- The value at N = 100 has a somewhat uncertain statistical error, because it is obtained from simulations not much longer than the autocorrelation time of the random walk.
- The value at N = 100 has a somewhat uncertain statistical error, because it is obtained from simulations not much longer than the autocorrelation time of the random walk.

26
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- N assigned to N = 26, 30, 35, 40, 45, and 50 in Table II are labeled N = 30, 35, 40, 45, and 50 in Figures 4 and/or 5. Here, we use the numbering given in the figures, which follow the regular sequence mentioned [ref 7] in the text.
- N assigned to N = 26, 30, 35, 40, 45, and 50 in Table II are labeled N = 30, 35, 40, 45, and 50 in Figures 4 and/or 5. Here, we use the numbering given in the figures, which follow the regular sequence mentioned [ref 7] in the text.

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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.