Charge transfert cross section and transport properties of K+

2 at lower and higher

temperatures.

Fouzia Bouchelaghem1 and Moncef Bouledroua2

1 Physics Department, Badji Mokhtar University, B.P. 12, Annaba 23000, Algeria and
2 Laboratoire de Physique des Rayonnements,
Badji Mokhtar University, B.P. 12, Annaba 23000, Algeria

Abstract
We study the collision between an atom and ion in low temperatures, precisely, we consider the system K+ - K.
First we calculate the gerade and ungerade interaction potentials, when the K+ ion approaches K(4S), this leads to
the calculation of the charge transfer and di¤usion cross sections, then we calculated the coe¢ cients of transport,
39
di¤usion and mobility. Finally, the isotopic e¤ects in the K+ -39 K and 41
K+ -39 K collisions are given a special care.

PACS numbers: hello, hello,hello,hello

Keywords: hello

Typeset by REVTEX 1
I. INTRODUCTION

Elastic collisions, among charged and uncharged atoms, have been a proven source of information about
inter-atomic potentials for decades. In addition, these potentials are strongly required to scrutinize the
physical mechanisms arriving in gaseous systems and explore their thermal-physical properties and transport
coe¢ cients, such as di¤usion and mobility[? ]. The transport coe¢ cients are closely related to the cross
sections of collision, themselves related to the ion-atom interaction potential of the studied collisional
system, these transport parameters can be calculated by the Chapman-Enskog module, this model becomes
progressively important as a simulation tool in cold plasma physics.
In this paper, we present quantum-mechanical analysis of the elastic and charge-transfer cross sections of
potassium system for low energies in the range 10 13 to10 2 a:u: by considering the isotopic and symmetry
e¤ects.The potential-energy curves through which K+ approaches K(4S); when both species are in their
ground states, are either gerade (g) or ungerade (u); namely, 2 +
g or 2 +.
u These potentials are further used
to solve the radial wave equation and, therefore, to determine the phase shifts needed in the computation
of the elastic and charge-transfer cross sections. The di¤usion cross section is computed using a quantal
treatment and it compare with the charge-transfer cross section. We compute the mobility and di¤usion
of ion in a gas within the Chapman-Enskog approximation [? ] for temperatures ranging from 100K to
3000K..
Atomic units ( a:u:) are used throughout this paper, unless otherwise stated.

II. INTERACTION POTENTIALS

The interaction potential V (R) between the atom and the ion is generally constructed in three main
regions of distance, long, intermediate, and short regions. In intermediate distances R1 6 R 6 RL , where
R1 the radius corresponding to the data of the …rst point and RL is the last point we adopted the ab initio
values of the energies potential produced by Magnier et al. [6, 7] ranging from 5:0 to 50:0 bohr radii: In
short internuclear distances (R 6,5:0 bohr radii), the recovery of electrostatic clouds between atomic nuclei
and ionic nuclei generates a repulsive interaction potential.This potential has calculated by Born-Meyer
analytical form [2]

V (R) A exp ( R) ; (pot)

with A and are the potential parameter

2
 1 dV (R)
= (alpha)
V (R) dR R=R1
(1)

A = V (R) exp(+ R)jR=R1 (A)

For the internuclear distances R >,50:0, the energy curve is generally called an e¤ ective potential curve,
this potential can be written as asymptotic

Ve¤ (R) Vdisp (R) Vexch (R) (2)

where the and + signs are used with the g and u potentials, respectively. The …rst term Vdisp (R) is the
long-range dispersion potential function de…ned by the relationship

C4 C6 C8
Vdisp (R) = (3)
R4 R6 R8
1 1 1
where the dispersion coe¢ cients, C4 = 2 d; C6 = 2 q; and C8 = 2 o; correlated respectively with the
dipole d; quadrupole q; and octupole o polarizabilities of the neutral atom K(4s). we utilized in this
work for both K+
2 molecular states the measured value of the dipole polarizability, d = 287:6 of .[8] This

d is very close to many other polarizabilities that have been generated, theoretically or experimentally,
during the last decade, such as 289:1, of Mitroy et al. [20] and 289:3 of [21] and 290:2 of [9], and 290; 33
of [12] and, 292:8 of [11] and 301 of 308:3 of [10]. We have further adopted the most recent quadrupole

q = 4:730 103 and octupole o = 16:5 104 polarizabilities as computed in Ref. [17]. These results
agree quiet well with the multipolar polarizabilities q = 4:597 103 and o = 15:02 104 of Ref. [22] or

q = 4:983 103 and o = 17:73 104 of Ref. [23]. The exchange interaction potential of an ion with the
parent atom was found using the treatment of Scott et al. [25] and takes the form, in atomic units

1
Vexch (R) = A2 R2= 1
exp ( R) ; (4)
2

with = 0:769 and A ' 0:598 [25]. the interaction potential curves so constructed are presented in Fig. ??
and the adopted short- and long-range parameters are listed in Table I. The g and u equilibrium distances
Re and potential well depths De are displayed in Table II and compared with published results. The 2 +
g

potential has a well depth De = 10 447 cm 1 corresponding to an equilibrium position Re = 3:101 Å: These
data are comparable with the recent results De = 10 475 cm 1 and Re = 3:095 Å of Bouzouita et al. [28]
and De = 10 974 cm 1 and Re = 3:175 Å of Rakshit and Deb [27]. We have also obtained for the 2 +
u

potential a well depth of De = 88:22 cm 1 at the equilibrium position Re = 9:943 Å: Both values are close
to De = 88 cm 1 and Re = 9:911 Å of Bouzouita et al. [28] and De = 90 cm 1 and Re = 10:001 Å of
Magnier et al. [6]

3
 The transport theory of ions in atomic or molecular gases de…nes the weak-…eld mobility K at one
temperature T as [1]

eD
K= (5)
kB T

where e is the ionic charge, kB is the Boltzmann’s constant, and D = D(T ) is the temperature-dependent
coe¢ cient of di¤usion. Usually, to facilitate the comparison of data, the mobility of the ions is given as the
reduced mobility

P 273:15
K0 = K (6)
760 T
1
with P being the gas pressure in torrs, T in Kelvins, and K and K0 in cm2 V s 1: The di¤usion coe¢ cient
D is determined by using the Chapman-Enskog model for binary systems which considers low-density ions
of density n1 di¤using in a neutral gas of density n2 [3]. If denotes the reduced mass of the colliding
ion-neutral species, the di¤usion coe¢ cient is

3kB T 1 + "0
D(T ) = : (7)
16 (n1 + n2 ) (1;1) (T )

where (1;1) is the di¤ usion collision integral which can be deduced from the more general formula [4]
s Z
(p;q) kB T 1
(T ) = Qp (x)x2q+3 exp( x2 )dx: (8)
2 0

In these expressions, p > 1 and q > 1 are two integers and the parameter x2 = E=kB T is the dimensionless
reduced inverse temperature for a given relative energy E: The quantum-mechanical cross section Qp=1
e¤ective in di¤usion is de…ned by the summation over the angular momentum l as
1
4 X
Q1 (E) = (l + 1) sin2 l+1 l (9)
k2
l=0
p
where k = 2 E is the wave number. For the case of dilute gases, that is to say n1 n2 ; the correction
factor "0 in Eq. (7) is given by Chapman and Cowling [5] as

5(C 1)2
"0 = (10)
5 4B + 8A (M2 =M1 ) + 6 (M2 =M1 )2

where M1 is the mass of the atomic species di¤using in the bu¤er gas made of the atomic species of mass
M2 : The parameters A; B; and C are the ratios
(2;2)
A= (1;1)
(11)
5
5 (1;2) (1;3)
B= (1;1)
(12)
5
2 (1;2)
C= (1;1)
(13)
5

4
where the viscosity collision integral (2;2) is calculated from the viscosity cross section Qp=2 de…ned by
the expression
1
4 X (l + 1) (l + 2)
Q2 (E) = 2 sin2 l+2 l : (14)
k 2l + 3
l=0

For a given energy E; the quantal phase shifts l (E) in Eqs. (9) and (14) are computed by imposing the
asymptotic behavior

l
l (R) sin kR + l (15)
2

to the radial wave functions l (R) of the colliding system. These wave functions are solution of the radial
wave equation

d2 l (l + 1)
+ k2 2 V (R) l (R) = 0; (16)
dR2 R2

with V (R) being the ion-neutral interaction potential at the internuclear separation R:
.

III. CROSS SECTIONS

Once we have constructed the potentials through which an ion and a neutral atom of lithium interact, it
is interesting to compute the elastic cross sections relative to both gerade and ungerade states. The elastic
cross section is theoretically de…ned as [34]
1
4 X
Qel (E) = (2l + 1) sin2 l: (17)
k2
l=0

To do so, we have to compute …rst the phase shifts l = l (E) which are given by Eq. (15), These phase
shifts are necessary for the determination of hydrodynamic properties of ion Li+ in their gas Li and their
behavior with temperature. In practice, the calculations of l (E) are used for all energies lying between
Emin = 10 13 and Emax = 10 2 a:u:; with the maximum value of the orbital angular momentum lmax = 1000:

The calculations are performed quantum mechanically up to a certain value of l = lsc and then they are
achieved for larger l semiclassically.

The quantum calculations are carried out to a certain value l = lsc ; for large l the phase shifts are
determined by the long-range interactions, we can use the semi-classical approximate phase shift given by
[1]
Z 1
V (R)
l ' dR q ; (18)
R0 k2 (l + 12 )2 =R2

5
where R0 is the outer classical turning point. If R0 is in the asymptotic region, so that V (R) C4 =R4 ,
the phase shift is given by the simple expression [35]
2C E
4
l (E) = (19)
2} l3
4

Figure. ?? shows the case of phase shift with the energy E = 10 6 a:u: of two states molecular 2 +
g

and 2 +
u for Li+
2 and we compare them to the approximate semiclassical phase shifts. In both cases, the

approximation is for l > 30:

To calculate the Li+ - Li total cross section, it is important to know that, since the collision of both
species Li+ and Li may occur equi-probably via the gerade or ungerade curve, the average total cross
section is [34]

1
Qel = [Qg + Qu ] (20)
2

where Qg and Qu are the elastic cross sections for Li+

2 gerade and ungerade states. Côté and Dalgarno

[35] showed in their work on the collision of ionic sodium Na+ with neutral Na that the semi-classical cross
section is expressed by the relationship
1
2 3 2 1
d
Qel (E) = 1+ E 3 ; (21)
}2 16

which is gleaned from a procedure fully developed in Mott and Massey [36] and successfully applied to
collisions among neutrals and ion-neutrals [#, #]. This equation becomes numerically, in a:u:;

1
Qel (E) = 2:642 103 E 3 : (22)

In contrast, and in the case of Fermi-Dirac statistics, the elastic cross section Qel for 7 Li+ ions to be
scattered by 7 Li atoms, with identical nuclei with spin s = 3=2; is given by [37–39]

s s+1
Qel = Q+ + Q (23)
2s + 1 2s + 1

where
" 1 1
#
4 X g
X
Q+ = 2 (2l + 1) sin2 l + (2l + 1) sin2 u
l ; (24)
k
l=even l=odd

and
" 1 1
#
4 X X g
Q = 2 (2l + 1) sin2 u
l + (2l + 1) sin2 l : (25)
k
l=even l=odd

In …gures. ?? and ??, we show the elastic-cross sections for energies 10 13 to 10 2 a:u: in the scattering +
g

and 2 +
u potentials for Li+
2 , which are compared with other calculations of Arpita Rakshit and Bimalendu

Deb [27] there is well agreement for our calculations.

6
 Figure ??, illustrated coordinates logarithms of the cross sections and their variation with energies, the
elastic cross sections Qel of the reaction 7 Li+ -7 Li become much greater than for the reaction 6 Li+ -7 Li in the
range of energies 10 13 to 10 11 a:u:; the elastic cross section for the two systems become almost similer for
the energies between 10 8 to 10 2 a:u:; we show also in same …gure the results obtained by Zhang et al [32]
1
for the system 7 Li+ -7 Li. The elastic cross sections …t the expression Qel (E) = Cel E 3 ; where Cel = 2651
and 2582 for the 7 Li+ -7 Li and 6 Li+ -7 Li systems per respectively.

IV. CHARGE TRANSFER

In the collision between an ion with a parent-gas atom, an electron can be transferred from the atom
to the ion without e¤ecting the internel energy of colliding particles. In this case the cross section for
charge-transfer is given by [34]
1
X g
Qch = (2l + 1) sin2 l
u
l : (26)
k2
l=0

At hight energy, there exist a linear relationship between the integral cross section for charge transfer and
the logarithm of the collision energy [34, 40]

Qch = (a ln E b)2 (27)

where a = 1:77 and b = 27:53 are constants dependent upon the collision system being studied, and E is
expressed in eV these constants are compared with a = 1:61 and b = 27:8 of Zhang et al [32].
In considering the resonant charge exchange process, we assumed linear trajectories of the colliding
ion and atom. But at low collisional energies the distortion of a linear trajectory is of importance, and
below we take this into account for the ion-atom polarization interaction potential V ( 4)
d =2R at large
separations R [41]. In …gure. ??, we present our results over a wide range of energies in alternate form
with log (Qch ) plotted vs. log10 E; between 10 13 and 10 2 a:u: At low energies below 10 3 a:u:, the cross
section is dominated by scattering from the attractive 2 + interaction varying as R 4 and small values
g

of the angular momentum. As shown in the …gure, the cross section varies approximately as the classical
Langevin formula for a polarization potential [35].

p 1
QLangevin = 2 dE 2 a:u: (28)

However at the thermal energies of 1:70 10 11 a:u: our value of 4:84 107 a20 is signi…cantly higher than
the Langevin limit:
In …gure. ??, the computed charge-transfer cross section is presented as a function of energy between
10 3 and 10 1 a:u: below 10 2 a:u: we observed small oscillations caused by the interference between each
pair of potential energy curves of gerade and ungerade symetry. the di¤erence between gerade and ungerade

7
phase shifts for small partial waves shows a signi…cant variation with energy in the region potential well [42].
above 10 2 a:u: we note the curve is lineaire. In same …gure we presente other theoretical results obtained
by Sinha and Bradseley [43], Duman and smirnove [44], the theoritical results are in good agreement.
We will discuss in …gure. ?? the isotope e¤ect in the collision of 7 Li+ -7 Li and 6 Li+ -7 Li, above 10 11 a:u:;

there is a di¤erence in values up to 99 %, the charge transfer cross section of systems 6 Li+ -7 Li take a
high value on the energy 10 11 a:u:, after This energy the di¤erence between the two curves decrease at
4%; above 10 5 the values are converging and varying as (a ln E b)2 [35, 45, 46]; this di¤erence due to the
di¤erence in the reduced mass between the two systems, same point are noted in the study of isotope e¤ect
in the collision between hydrogen ion with hydrogen atom by krestie [47], we also present in same …gure
other calculations parformed by Zhang et al [32], our result are in good agreement.

V. DIFFUSION AND MOBILITY

To evaluate D (T ); we need transport cross sections; …rst we have performed the calculation without
consideration of quantum e¤ect about Li+ - Li and 6 Li+ -7 Li. Next the e¤ect of symmetry and spin included
in the calculation about 7 Li+ -7 Li.

1. E¤ ect of symmetry and spin not included

Here we take the expression of scattering cross section Q1 (E), Q2 (E) and the di¤usion coe¢ cient as the
state equations (7, 9, 14).
g;u g;u
In the large l, l = l+1 and [40]

Q1 (E) = 2Qch (E): (29)

2. E¤ ect of symmetry and spin included

In the case of 7 Li+ -7 Li, from self-di¤usion collision, it is convenient to consider the nuclear spin and the
e¤ect of symmetry, is due to the indistinguishability of the colliding atoms in the gas [3]. The di¤usion
cross section may be expressed as [48]

s s+1
Q1 = Q+
1 + Q (30)
2s + 1 2s + 1 1

where [40]
" 1 1
#
4 X g
X g
Q+
1 = 2 (l + 1) sin (2
l
u
l+1 ) + 2
(l + 1) sin ( u
l l+1 ) ; (31)
k
l=even l=odd

8
and
" 1 1
#
4 X g
X g
2 u 2 u
Q1 = 2 (l + 1) sin ( l+1 ) + (l + 1) sin ( l l+1 ) : (32)
k
l=even l=odd

After simplifying the formula of viscosity cross section ashived by [37–39] we get to

s s+1
Q2 = Q+ + Q (33)
2s + 1 2 2s + 1 2

where
" 1 1
#
4 X (l + 1)(l + 2) g g
X (l + 1)(l + 2)
Q+
2 = 2 sin2 ( l+2 l) + sin2 ( u
l+2
u
l) ; (34)
k 2l + 3 2l + 3
l=even l=odd

and
" 1 1
#
4 X (l + 1)(l + 2) X (l + 1)(l + 2) g g
Q2 = 2 sin2 ( u
l+2
u
l) + sin2 ( l+2 l) : (35)
k 2l + 3 2l + 3
l=even l=odd

In Figs. ?? and ??, we present the variations of the di¤usion cross sections Q1 (E) of the lithium and the
two isotope in the range of energy between 10 13 and 10 2 a:u:; we note that the isotope e¤ect is especially
important at very low energies. The values of D(T ) compared with data of [49] present in Table III includes
the correction factor "0 in expression (7) and we shows in …gure. ?? the variation of the correction factor
with temperature between 1 and 3000 K; we note that the correction factor "0 for Li+ in Li, equals 0:083
at 1 K passes through a maximum values of 0:31 at 3000 K; the correction factor for 7 Li+ in 7 Li is 0:081 at
1 K temperature and at 3000 K; "0 take the values of 0:32 and for 6 Li+ in 7 Li the correction factor equals
0:06 at 1 K temperature passes a maximum values of 0:25 at 3000 K: The correction factor depends on the
ratios of elastic cross sections and are relatively insensitive to the interaction potentials [50].
We calculated the reduced mobility of Li+ ion in parent atom gas Li in a wide temperature range
T = 1K 3000 K from Eq. (6) using the di¤usion coe¢ cients calculated in our work. Figure ?? shows
the calculated of reduced mobilities to standard conditions (P0 = 760 torr; gas temperature = 0 C), the
measurement were performed at gas pressure P = 101:325 kPa; We note that in Li+ in Li, 7 Li+ in 7 Li and
6 Li+ 1
in 7 Li systems the reduced mobilities take a values 1:67; 1:38 and 1:58 ( cm2 V s 1) respectively at
T = 1 K and these values are approximately constants in the range of temperature between 1 and 100 K,
above 100 K, the reduced mobilities will ultimately increase. As can be note of the same …gure the deviation
in values of reduced mobility of 7 Li+
2 system , this deference is due to the spin and symmetry e¤ect. The.

factor that K0 depends on T indecates that the interaction of Li+ in parent gas atom Li is not a pure
polarization interaction, since for a pure polariztion interaction the reduced mobility is independent of
temperature and can be expressed as Eq (??).
The Kpol of The Li+ in Li, 7 Li+ in 7 Li and 6 Li+ in 7 Li are 0:164, 0:162 and 0; 169, fom ref [51] enter these
values in the ratio K0 max = Kpol of the reduced mobility at T = 3000 K divided by the pure polarization
mobility give the results 73:29; 33:88 and 67:92 for Li+ - Li, 7 Li+ - 7 Li and 6 Li+ - 7 Li respectively.

9
VI. CONCLUSION

In conclusion, we have shown the scattering properties of collision between a neutral atom and its positive
ion, and calculated the transport coe¢ cient:We have obtained and accurated the interaction potentials for
Li-Li+ in the gerade and ungerade states reported here the elastic and charge-transfer cross sections, we
have shown in this paper that excellent results of elastic and charge-transfer cross sections can be obtained
from our potentials.
All the results for elastic and charge transfer cross sections have been presented in the graphical form, our
results are found in reasonably good agreement with the above-mentioned theoreticals, the charge-transfer
cross section in both systems is very large at low collision energies, they are well described by the Laugevin
1
cross-section behavior E 2 for E below 10 3 u:a: and vary as (a ln E b)2 at larger energies and we veri…ed
the relationship Qd = 2Qch :
In the next step, we have to determine the phase shift and quantum transport coe¢ cients, Under the
model developed by Chapman and Enskog for gas su¢ ciently diluted, we examined in detail the properties
of di¤usion and mobility of lithium Li, in a …rst step, we have neglected the e¤ects of symmetry and spin.
Then, we included them in other system where there is the identity of the atoms collide.
We have then used the di¤usion coe¢ cient to calculate the reduced mobility in a wide temperature range
1 K to 3000 K; at low temperature cool reduced mobility is almost constant, the increase in temperature
causes the growth in the value of reduced mobility.

Acknowledgments

The authors are very grateful to the Algerian Ministry of Higher Education and Scienti…c Research for
support.

10
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[51] B. M. Smirnove, Usp. Fiz. Nauk 92, 75 (1967) [Sov. Phy. Usp. 10, 313 (1967)].

12
 TABLE I: Short- and long-range potential parameters in a:u:
Molecular Short-range Long-range
state C4 C6 C8
2 +
g 3:354 1:289
82:095 696:50 19:355 103
2 +
u 2:163 0:899

TABLE II: Potential characteristics compared to published results.

Li+
2 states Re (a0 ) Refs. De ( u:a:) Refs.
2 + 1
g 5:860 This work 0:476 10 This work
1
6:00 [27] 0:5 10 [27]
1
5:848 [28] 0:477 10 [28]
1
5:850 [29] 0:475 10 [29]
2 + 3
u 18:79 This work 0:402 10 This work
3
18:729 [28] 0:410 10 [28]
3
18:802 [30] 0:400 10 [30]
3
19:464 [31] 0:391 10 [31]

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TABLE III: Di¤usion coe¢ cients and correction factors. Numbers in brakets reresent power of 10.
Li+ in Li 7
Li+ in 7 Li 6
Li+ in 7 Li
T ( K) D cm2 s 1
"0 D cm2 s 1
"0 D cm2 s 1
"0 D cm2 s 1
[49]
1 1:44[ 4] 0:083 1:19[ 4] 0:081 1:36[ 4] 0:066
50 8:01[ 3] 0:093 6:40[ 3] 0:082 7:62[ 3] 0:075
100 1:69[ 2] 0:097 1:19[ 2] 0:072 1:61[ 2] 0:078
200 3:37[ 2] 0:090 2:04[ 2] 0:056 3:22[ 2] 0:072
300 4:90[ 2] 0:083 2:71[ 2] 0:050 4:67[ 2] 0:066 0:027
400 6:41[ 2] 0:081 3:35[ 2] 0:051 6:11[ 2] 0:064
500 8:07[ 2] 0:085 4:08[ 2] 0:058 7:70[ 2] 0:067
600 1:00[ 1] 0:093 4:94[ 2] 0:070 9:55[ 2] 0:074
700 1:23[ 1] 0:105 5:98[ 2] 0:085 1:17[ 1] 0:083
800 1:50[ 1] 0:119 7:23[ 2] 0:102 1:43[ 1] 0:094 0:051
900 1:82[ 1] 0:134 8:71[ 2] 0:120 1:74[ 1] 0:106
1000 2:20[ 1] 0:148 1:04[ 1] 0:137 2:10[ 1] 0:118
1500 5:13[ 1] 0:213 2:38[ 1] 0:211 4:89[ 1] 0:170
2000 1:03 0:260 4:75[ 1] 0:262 9:87[ 1] 0:209
2500 1:86 0:293 8:55[ 1] 0:296 1:78 0:237
3000 3:10 0:317 1:41 0:321 2:96 0:257

14