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77953726358
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See for Example: S.D. Hamill, The New York Times (NY edition), August 27, 2009, p. A23. .
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See for Example: S.D. Hamill, The New York Times (NY edition), August 27, 2009, p. A23. .
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On the use of the cluster expansion and the technique of diagrams in calculations of correlation effects in atoms and molecules
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P.C. Hariharan, Ed, Wiley Interscience, New York
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J. Cížek, On the use of the cluster expansion and the technique of diagrams in calculations of correlation effects in atoms and molecules. in: P.C. Hariharan, (Ed.), Correlation Effects in Atoms and Molecules, Wiley Interscience, New York, 1969, pp 35-91.
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Cížek, J.1
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77953697515
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J.H. Schachtschneider, F.S. Mortimer. Vibrational Analysis of Polyatomic Molecules. VI. FORTRAN IV Programs for Solving the Vibrational Secular Equation and for the Least-Squares Refinement of Force Constants. Project No. 31450. Structural Interpretation of Spectra, Shell Development Co., Emeryville, CA, 1969.
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J.H. Schachtschneider, F.S. Mortimer. Vibrational Analysis of Polyatomic Molecules. VI. FORTRAN IV Programs for Solving the Vibrational Secular Equation and for the Least-Squares Refinement of Force Constants. Project No. 31450. Structural Interpretation of Spectra, Shell Development Co., Emeryville, CA, 1969.
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45
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15744375697
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Gaussian, Inc., Wallingford, CT
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Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery J., Vreven J.A.T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J.E., Hratchian H.P., Cross J.B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., and Pople J.A. Gaussian 03, Revision C.02 (2004), Gaussian, Inc., Wallingford, CT
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Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery, J.7
Vreven, J.A.T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Iyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Klene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Bakken, V.36
Adamo, C.37
Jaramillo, J.38
Gomperts, R.39
Stratmann, R.E.40
Yazyev, O.41
Austin, A.J.42
Cammi, R.43
Pomelli, C.44
Ochterski, J.W.45
Ayala, P.Y.46
Morokuma, K.47
Voth, G.A.48
Salvador, P.49
Dannenberg, J.J.50
Zakrzewski, V.G.51
Dapprich, S.52
Daniels, A.D.53
Strain, M.C.54
Farkas, O.55
Malick, D.K.56
Rabuck, A.D.57
Raghavachari, K.58
Foresman, J.B.59
Ortiz, J.V.60
Cui, Q.61
Baboul, A.G.62
Clifford, S.63
Cioslowski, J.64
Stefanov, B.B.65
Liu, G.66
Liashenko, A.67
Piskorz, P.68
Komaromi, I.69
Martin, R.L.70
Fox, D.J.71
Keith, T.72
Al-Laham, M.A.73
Peng, C.Y.74
Nanayakkara, A.75
Challacombe, M.76
Gill, P.M.W.77
Johnson, B.78
Chen, W.79
Wong, M.W.80
Gonzalez, C.81
Pople, J.A.82
more..
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50
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77953723527
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The refractive index of solid argon at 20 K and at 643.9 nm is equal to 1.2895, as defined by Sinnock and Smith in Ref. [49]. It increases slightly with cooling, but decreases with the increase of wavelength. We extrapolated this value to 1.285 for 8 K and for the Mid-Infrared spectral range.
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The refractive index of solid argon at 20 K and at 643.9 nm is equal to 1.2895, as defined by Sinnock and Smith in Ref. [49]. It increases slightly with cooling, but decreases with the increase of wavelength. We extrapolated this value to 1.285 for 8 K and for the Mid-Infrared spectral range.
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51
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77953696954
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Note that baselines of the experimental spectra were corrected in Fig. 2.
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Note that baselines of the experimental spectra were corrected in Fig. 2.
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52
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77953704055
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The linear fittings for different theoretical methods, with intercept equal to zero, produced the following B, R and SD values. B3LYP: B = 0.977, R = 0.99995, SD = 4.11; MP2: B = 0.972, R = 0.99963, SD = 11.75; CCSD: B = 0.979, R = 0.99969, SD = 11.39. B, R and SD stand for the slope (i.e. scaling factor), correlation coefficient and standard deviation, respectively.
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The linear fittings for different theoretical methods, with intercept equal to zero, produced the following B, R and SD values. B3LYP: B = 0.977, R = 0.99995, SD = 4.11; MP2: B = 0.972, R = 0.99963, SD = 11.75; CCSD: B = 0.979, R = 0.99969, SD = 11.39. B, R and SD stand for the slope (i.e. scaling factor), correlation coefficient and standard deviation, respectively.
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53
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77953717841
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In the scale of the figure, the energies calculated for the CNC bending vibration in harmonic and in anharmonic approximation are practically the same
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In the scale of the figure, the energies calculated for the CNC bending vibration in harmonic and in anharmonic approximation are practically the same.
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54
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84984344320
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Teles J.H., Maier G., Hess Jr. B.A., Schaad L.J., Winnewisser M., and Winnewisser B.P. Chemische Berichte 122 (1989) 753-766
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(1989)
Chemische Berichte
, vol.122
, pp. 753-766
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Teles, J.H.1
Maier, G.2
Hess Jr., B.A.3
Schaad, L.J.4
Winnewisser, M.5
Winnewisser, B.P.6
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56
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0033733123
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Pettersson M., Khriachtchev L., Lundell J., Jolkkonen S., and Räsänen M. Journal of Physical Chemistry A 104 (2000) 3579-3583
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(2000)
Journal of Physical Chemistry A
, vol.104
, pp. 3579-3583
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Pettersson, M.1
Khriachtchev, L.2
Lundell, J.3
Jolkkonen, S.4
Räsänen, M.5
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