r OH = 0.9716 a 0 and \HOH = 104.68°. For NaCl molecule the electron correlation
of the core and valence-core electrons has also been taken into account using the
specially designed awCVQZ basis set. The Tables 5.4, 5.5, 5.6 show a good
agreement between experimental (highlighted as a bold type in all tables) and
calculated (highlighted as an Italic type in all tables) parameters obtained by different researchers.
References
1. A.D. Buckingham, Permanent and induced molecular moments and long-range intermolecular forces. Adv. Chem. Phys. 12, 107–142 (1967)
2. A.D. Buckingham, in Intermolecular Interaction: From Diatomic to Biopolymers, ed. By B.
Pullman (Wiley, New York, 1978), p. 1–68
3. S. Kielich, Molekularna Optyka Nieliniowa (Nonlinear Molecular Optics) (Panstwowe
Wydawnictwo Naukowe, Warszawa, Poznan, 1977)
4. G. Birnbaum (ed.), Phenomena Induced by Intermolecular Interactions, NATO ASI Ser.
B 127 (Plenum, New York, 1985)
5. L. Frommhold, Collision-Induced Absorption in Gases (Cambridge University Press,
Cambridge, 1993)
Table 5.6 Multipole moments and polarizabilities of the H 2 O molecule. The water molecule is in
the xz-plane, the atom O lies on the z-axis in its positive direction
Property
Our work [88]
Ref.
Property
Our work [88]
Ref.
l z
−0.729
−0.7296 [98]
A z;yy
−3.90
4.070 [100]
H xx
1.96
1.96 [99]
A x;xz
−7.04
−6.742 [100]
H yy
−1.84
−1.85 [99]
A y;yz
−2.41
−1.786 [100]
H zz
−0.13
−0.10 [99]
E x;xxx
−3.51
−3.273 [100]
X zxx
−3.32
−3.032 [100]
−3.138 [59]
E x;xyy
−3.17
−4.904 [100]
X zyy
1.35
1.259 [59]
E y;yyy
0.88
4.453 [100]
X zzz
1.98
1.879 [59]
E y;yxx
-1.34
−4.013 [100]
U xxxx
−1.17
−1.046 [59]
E z;zzz
−2.56
−2.986 [100]
U yyyy
3.98
3.995 [59]
E z;xxz
4.56
5.646 [100]
U zzzz
−4.00
−3.603 [59]
C xx;xx
14.66
11.22 [59]
U xxyy
−3.41
−3.276 [59]
C yy;yy
15.25
9.44 [59]
U xxzz
4.57
4.322 [59]
C zz;zz
14.16
10.69 [59]
U yyzz
−0.57
−0.719 [59]
C xx;yy
−7.88
−4.98 [59]
a
9.72
9.64 [101]
9.92 [102]
C xx;zz
−6.78
−6.23 [59]
a xx
10.17
10.31 [102]
C yy;zz
−7.37
−4.46 [59]
a yy
9.30
9.55 [102]
C xz;xz
13.10
10.35 [59]
a zz
9.69
9.91 [102]
C xy;xy
10.98
7.65 [59]
A z;zz
−2.65
−2.194 [100]
C yz;yz
10.96
6.78 [59]
96
5 Interaction-induced Hyperpolarizability
of the core and valence-core electrons has also been taken into account using the
specially designed awCVQZ basis set. The Tables 5.4, 5.5, 5.6 show a good
agreement between experimental (highlighted as a bold type in all tables) and
calculated (highlighted as an Italic type in all tables) parameters obtained by different researchers.
References
1. A.D. Buckingham, Permanent and induced molecular moments and long-range intermolecular forces. Adv. Chem. Phys. 12, 107–142 (1967)
2. A.D. Buckingham, in Intermolecular Interaction: From Diatomic to Biopolymers, ed. By B.
Pullman (Wiley, New York, 1978), p. 1–68
3. S. Kielich, Molekularna Optyka Nieliniowa (Nonlinear Molecular Optics) (Panstwowe
Wydawnictwo Naukowe, Warszawa, Poznan, 1977)
4. G. Birnbaum (ed.), Phenomena Induced by Intermolecular Interactions, NATO ASI Ser.
B 127 (Plenum, New York, 1985)
5. L. Frommhold, Collision-Induced Absorption in Gases (Cambridge University Press,
Cambridge, 1993)
Table 5.6 Multipole moments and polarizabilities of the H 2 O molecule. The water molecule is in
the xz-plane, the atom O lies on the z-axis in its positive direction
Property
Our work [88]
Ref.
Property
Our work [88]
Ref.
l z
−0.729
−0.7296 [98]
A z;yy
−3.90
4.070 [100]
H xx
1.96
1.96 [99]
A x;xz
−7.04
−6.742 [100]
H yy
−1.84
−1.85 [99]
A y;yz
−2.41
−1.786 [100]
H zz
−0.13
−0.10 [99]
E x;xxx
−3.51
−3.273 [100]
X zxx
−3.32
−3.032 [100]
−3.138 [59]
E x;xyy
−3.17
−4.904 [100]
X zyy
1.35
1.259 [59]
E y;yyy
0.88
4.453 [100]
X zzz
1.98
1.879 [59]
E y;yxx
-1.34
−4.013 [100]
U xxxx
−1.17
−1.046 [59]
E z;zzz
−2.56
−2.986 [100]
U yyyy
3.98
3.995 [59]
E z;xxz
4.56
5.646 [100]
U zzzz
−4.00
−3.603 [59]
C xx;xx
14.66
11.22 [59]
U xxyy
−3.41
−3.276 [59]
C yy;yy
15.25
9.44 [59]
U xxzz
4.57
4.322 [59]
C zz;zz
14.16
10.69 [59]
U yyzz
−0.57
−0.719 [59]
C xx;yy
−7.88
−4.98 [59]
a
9.72
9.64 [101]
9.92 [102]
C xx;zz
−6.78
−6.23 [59]
a xx
10.17
10.31 [102]
C yy;zz
−7.37
−4.46 [59]
a yy
9.30
9.55 [102]
C xz;xz
13.10
10.35 [59]
a zz
9.69
9.91 [102]
C xy;xy
10.98
7.65 [59]
A z;zz
−2.65
−2.194 [100]
C yz;yz
10.96
6.78 [59]
96
5 Interaction-induced Hyperpolarizability