-
1
-
-
0011627473
-
-
Sen, K. D., Jørgensen, C. K., Eds.; Springer-Verlag: Berlin
-
Mullay, J. In Structural Bonding: Electronegativity Sen, K. D., Jørgensen, C. K., Eds.; Springer-Verlag: Berlin, 1987; Vol. 66, pp 1-25.
-
(1987)
Structural Bonding: Electronegativity
, vol.66
, pp. 1-25
-
-
Mullay, J.1
-
3
-
-
0034317288
-
-
An atomic compressibility has been described already in the chemical physics literature; see, e.g.: (a) Connerade, J. P.; Kengkan, P.; Lakshmi, P. A.; Semaoune, R. J. Phys. B.: At. Mol Opt. Phys. 2000, 33, L847.
-
(2000)
J. Phys. B.: At. Mol Opt. Phys.
, vol.33
-
-
Connerade, J.P.1
Kengkan, P.2
Lakshmi, P.A.3
Semaoune, R.4
-
4
-
-
0034272153
-
-
(b) Connerade, J. P.; Semaoune, R. J. Phys. B.: At. Mol. Opt. Phys. 2000, 33, 3467 and references therein. In that context, the term carries an entirely different meaning, denoting the response of atoms to spatial confinement or external pressure. More recently, Chattaraj and Sarkar have examined theoretically the effects of confinement(compression) on atomic softness and polarizabilities of (mainly period 2) elements:
-
(2000)
J. Phys. B.: At. Mol. Opt. Phys.
, vol.33
, pp. 3467
-
-
Connerade, J.P.1
Semaoune, R.2
-
12
-
-
33644755224
-
-
note
-
Formally, the dipole polarizability is a tensor. However, the directional dependence is often neglected in chemical applications where the assumption of a spherical isotropic atomic site is usually satisfactory.
-
-
-
-
16
-
-
33644752467
-
-
Lide, D. R., Ed.; CRC Press: Boca Raton, FL, Section 10
-
CRC Handbook of Chemistry and Physics, 85th ed.; Lide, D. R., Ed.; CRC Press: Boca Raton, FL, 2004-2005; Section 10, pp 167-170.
-
(2004)
CRC Handbook of Chemistry and Physics, 85th Ed.
, pp. 167-170
-
-
-
18
-
-
33644784464
-
-
note
-
3); the latter value is that given in the original source of the α′ values (see ref 15). Our recomputed correlation coefficient (0.983) for β′ vs α′ for the nine atoms is, nonetheless, still in good agreement with the value quoted in ref 2; i.e., R = 0.987.
-
-
-
-
20
-
-
0003413936
-
-
Wiley-VCH: Weinheim, Chapter 2
-
(a) Pearson, R. G. Chemical Hardness; Wiley-VCH: Weinheim, 1997; Chapter 2, pp 29-58.
-
(1997)
Chemical Hardness
, pp. 29-58
-
-
Pearson, R.G.1
-
21
-
-
0003817478
-
-
Sen, K. D., Jørgensen, C. K., Eds.; Springer-Verlag: Berlin
-
(b) See, also, an analysis of the relationship between electronegativity, hardness and polarizability by Sen et al. a decade earlier: Sen, K. D.; Böhm, M. C.; Schmidt, P. C. In Structure and Bonding; Sen, K. D., Jørgensen, C. K., Eds.; Springer-Verlag: Berlin, 1987; Vol. 66, pp 99-123.
-
(1987)
Structure and Bonding
, vol.66
, pp. 99-123
-
-
Sen, K.D.1
Böhm, M.C.2
Schmidt, P.C.3
-
33
-
-
33644769903
-
-
note
-
mol identified in ref 2.
-
-
-
-
34
-
-
0002318719
-
-
As early as 1917, Silberstein pointed out that for additivity it is necessary to take the molecular environment into consideration in assigning atomic polarizabilities: Silberstein, L. Philos. Mag. 1917, 33, 92.
-
(1917)
Philos. Mag.
, vol.33
, pp. 92
-
-
Silberstein, L.1
-
38
-
-
0000211281
-
-
Martin, B.; Gedeck, P.; Clark, T. Int. J. Quantum Chem. 2000, 77, 473. A method has been presented by Martin et al. for computing additive polarizabilities by the neglect of differential diatomic overlap (NDDO) approximation.
-
(2000)
Int. J. Quantum Chem.
, vol.77
, pp. 473
-
-
Martin, B.1
Gedeck, P.2
Clark, T.3
-
39
-
-
33644765550
-
-
note
-
A validation of (14) has not been accomplished in the present work. However, evidence for the additivity of atomic polarizability has been provided in a number of papers. Empirical methods (refs 27 and 28 and references therein) have been successful in demonstrating the additivity of valence state atomic polarizabilities for hundreds of compounds. More recently, Martin et al. (ref 29) have proposed and tested extensively a scheme for computing the appropriate (i.e., additive valence state) atomic polarizabilities.
-
-
-
-
43
-
-
15744375697
-
-
Gaussian, Inc.: Wallingford, CT
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, 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.; Pople, J. A. Gaussian 03, revision B.04; Gaussian, Inc.: Wallingford, CT, 2004.
-
(2004)
Gaussian 03, Revision B.04
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery Jr., J.A.7
Vreven, 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..
|