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M. J. Jamieson* and A. Dalgarno

Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, Massachusetts 02138

L. Wolniewicz

Institute of Physics, Nicholas Copernicus University, 87-100 Torun, Poland

Received 5 August 1999; published 6 March 2000

A procedure is described by which the response of a two-center system to a perturbation can be expressed

in terms of single-center wave functions. We use the formulation to evaluate the asymptotic long-range part of

the Pauli-Dirac relativistic interaction between two ground-state hydrogen atoms and compare with the results

of ab initio calculations.

PACS numbers: 34.20.Cf

The study of atomic collisions in ultracold regimes has where H 0 and E 0 are the unperturbed Hamiltonian and en-

become important in interpreting observations made possible ergy, respectively, given by the sum of the separate Hamil-

by the current experimental techniques for cooling and trap- tonians or energies for the centers A and B. The Hamiltonian

ping gaseous atomic samples; topics attracting interest in- for center A is

clude the construction of gaseous Bose-Einstein condensates,

accurate measurement of time, and the production of mol- 2 2

H a0 V a r a1 2

ecules in specified vibrational states by cold atom photoas- 2m 1 1a

sociation. Reviews of ultracold atomic physics are given in

1. where m 1 is the mass of particle 1, and the Hamiltonian H b0

This current interest in cold atomic collisions brings a for center B is defined similarly. We may write the wave

need for precise interaction potentials because the effects on function as the product

scattering induced by small corrections to the potentials are

enhanced at the very low energies of the ultracold ensembles. 0 ra1 ,rb2 u ara1 u b ra2 3

Relativistic corrections influence the scattering at ultralow

where u a(ra1 ), assumed to be normalized, satisfies the equa-

temperatures. They have been calculated for the X 1 g state

tion

of H2 by ab initio variational methods for internuclear dis-

tances R between 0 bohr and 12 bohr 2 but their asymptotic H a0 E a0 u a ra1 0 4

form has not been determined. We introduce here a proce-

dure with which a precise determination can be achieved. We and u b(rb2 ) satisfies a similar equation. We introduce the two-

extend the calculations of Wolniewicz 2 to larger values of center perturbation

R for both the X 1 3

g and b u states and compare the

N

results with the calculated long-range form.

The procedure, in which the effects of certain two-center V ra1 ,rb2

i1

f (i) a (i) b

a r1 f b r2 . 5

interactions are factored into products of one-center func-

tions, is general and we describe it in Secs. II and III. We Let

apply it to the relativistic interaction calculation in Sec. IV

and present the ab initio calculations in Sec. V. PI 0 0 6

II. TWO-CENTER PERTURBATION be the operator that projects off the unperturbed state 0 ,

assumed normalized, where I denotes the identity operator.

We consider an unperturbed two-center dynamical system The first-order wave function 1 (ra1 ,rb2 ), chosen to be or-

consisting of a particle labeled 1 centered on point A and thogonal to the unperturbed wave function, satisfies the

moving in the potential V a(ra1 )V a(r a1 ) where ra1 is its dis- equation

placement from A and a particle labeled 2 centered on point

B and moving in the potential V b(rb2 )V b(r b2 ) where rb2 is 1 P H 0 E 0 1 PV 0 H 0 E 0 1 PV 0 .

its displacement from B. The wave function 0 (ra1 ,rb2 ) of the 7

system satisfies the equation

The second-order wave function satisfies the equation

2 P H 0 E 0 1 P V 0 V 0

*Permanent address: Department of Computing Science, Univer-

sity of Glasgow, Glasgow G12 8QQ, UK. P H 0 E 0 1 PV 0 8

M. J. JAMIESON, A. DALGARNO, AND L. WOLNIEWICZ PHYSICAL REVIEW A 61 042705

a ;r1 H 0 E 0 Pa f a r1 u a r1

a a a (i) a a

try considerations, may be written

2 u a (i)

a u a r1

a

16

1 1

2 H 0 E 0 PV H 0 E 0 PV 0 . 9

and (i)

b ( ;r2 ) satisfies a similar equation. Equation 16

b

Let Pa and Pb project out the ground states, assumed nor- may be solved by direct numerical methods 3 or by varia-

malized, of the single-center Hamiltonians H a0 and H b0 , re- tional methods such as that used by Chan and Dalgarno 4,

spectively. Then who calculated the dynamical polarizability of atomic hydro-

gen by finding the stationary values of the functional

PPa u b u b Pb u a u a PaPb . 10

a a H 0 E 0 a

J (i) (i) a a 2 2 (i)

We need 2 (i)

a H 0 E 0 u a a u a

a a 2 (i) 2

17

with respect to a trial function (i) a

H 0 E 0 1 H a0 E a0 H b0 E b0 1 11

method.

which we may rewrite using the integral, for a and b posi-

tive, III. PERTURBED EXPECTATION VALUE

ab 1

2

0

d

ab

a b 2 2

2 2

. 12

the operator LL aL b , effective on each center separately,

in the presence of the two-center perturbation 5. The

zeroth-order contribution is straightforward to evaluate.

The first-order contribution is with 0 1 vanishing

Equation 12 enables us to obtain a product form for the

first-order wave function, albeit with the need to evaluate an

integral. We use Eqs. 3, 5, 7, 10, 11, and 12 to L 1 0 L 1 1 L 0 18

express the first-order wave function as the following sum of

single-center products:

which may be expressed with the aid of Eqs. 13 and 15 as

0 d u a L a (i)a u b (i)b

N N

2

1

1 ra1 ,rb2 P f (i) ra1 u a ra1 u b f (i)

a a a

i1 H 0 E 0

a b u b u b r2

b L 1

i1

N

1 u b L b (i)

b u a a a L a u a b u b

(i) (i) (i)

i1 (i)

b L b u b a u a .

(i)

19

0 0

2

N

H a0 E a0 The second-order contribution is with 0 2 vanish-

i1 0

d

H a0 E a0 2

P f (i) ra1

2 a a

ing

L 2 1 L 1 0 L 2 2 L 0

H b0 E b0

u a ra1 Pb f (i) b b

b r2 u b r2 . 13 0 L 0 1 1 . 20

H b0 E b0 2 2

It is not necessary to find the second-order wave function to

The first term in Eq. 13 may be obtained from the solution evaluate L 2 ; we can use the first-order wave function and

(i) a another first-order wave function corresponding to the per-

a (r1 ) of the equation

turbation L to evaluate the matrix elements 0 L 2 and

2 L 0 5. From Eqs. 7 and 9 we may write with

H a0 E a0 (i)

a r1 Pa f a r1 u a r1

a (i) a a

14 0 V 0 vanishing

and the second term may be found similarly. In studies of 0 L 2 0 L H 0 E 0 1 PV 1 1 V 1

interacting atoms that have no permanent dipole or higher 21

moments these induction terms vanish identically. The last

term in Eq. 13 is where 1 is the first-order wave function induced by the

perturbation L alone, chosen orthogonal to 0 , that satis-

N fies the equation

2

1 ra1 ,rb2 15

i1 H 0 E 0 1 L 0 L 0 0 0. 22

where (i)

a ( ;r1 ) satisfies the equation

a

Similarly we find

042705-2

CALCULATION OF PROPERTIES OF TWO-CENTER SYSTEMS PHYSICAL REVIEW A 61 042705

25

We may express 1 as

6 and g b(rb2 ) satisfies a similar equation. From Eqs. 15,

where g a(ra1 ) satisfies the equation 20, 21, 23, and 24 we obtain

N N

4

L 2

2 i1 j1 0

N N

2

i1 j1

0 d (i)a (i)a

N

4

(i)

b u b b f b g bu b a u a

(i) ( j) (i)

u a L a u a u b L b u b

2 i1

0 d (i)b (i)b .

N

26

i1

denotes the binomial coefficient and Y1, (r)

The method described in Secs. II and III is generally ap- rY 1, (r).

plicable to two-center problems. We need to be able to solve The Hamiltonians H a0 and H b0 , the perturbations f a and

equations of the form 25; the method is much more conve- f b , and the operators L a and L b do not depend essentially on

nient when this equation has an analytic solution. The Dirac the centers; henceforth where possible we dispense with no-

contribution is an important part of the relativistic energy of tation that distinguishes the centers.

two interacting ground-state hydrogen atoms and influences The normalized ground-state orbital is

cold collisions and it happens that its calculation provides an

example where Eq. 25 can be solved analytically, as we u r u 1s r Y 0,0 r 2 exp r Y 0,0 r . 29

demonstrate below.

In the Pauli approximation the Dirac energy of the hydro- The expectation value of the function summed over both

gen molecule is 2,7 centers to zeroth order is 2a 30

1

, or 2 1 in atomic

units.

From 2 r 1 4 (3) (r) Dalgarno and Stewart 9

4 2 e 2 a 20 (3) ra1 (3) rb2 (3) ra1 rb2 R

found a closed form expression for g(r); with our require-

27

ment that (r) and u(r) are orthogonal it is in atomic units

where is the fine structure constant, e is the electronic 1

charge, a 0 denotes one bohr, and (3) is the three- g r g r r 1 2 ln r2r 12 2 3 2 ln 2

2

dimensional delta function. The function has dimension 30

L 3 . The third term vanishes for the triplet state and de-

creases exponentially for the singlet state. The leading two where (k) is the digamma function see the Appendix.

terms decrease as inverse powers of R. To evaluate the long- We note that (3)0.922 784 335 1 and ln 2

range perturbation of the expectation value of the function 0.693 147 180 6. The overlined terms ensure orthogonality.

we identify the operator L with (3) (ra1 ) (3) (rb2 ) and the The dimensions of g(r) are E 1 L 1 .

perturbation V(ra1 ,rb2 ) with the long-range electrostatic inter- For any given value of Eq. 16 can be solved varia-

action between the atoms. The dipole-dipole component of tionally by adopting the trial function

this interaction can be expressed as a sum of one-center n

products such as Eq. 5 by 8

()

;r F ;r Y 1, r u r

p1

a p r p Y 1, r u r

4e2

1 31

V ra1 ,rb2

3R 3

1

2

C 1 Y1, r1 Y1, r2

a b

and finding the stationary values of the functional 17 with

28 respect to variations in the coefficients a p ( ). The dimen-

042705-3

M. J. JAMIESON, A. DALGARNO, AND L. WOLNIEWICZ PHYSICAL REVIEW A 61 042705

sions of F( ;r) are E 1/2 L 3/2 . The coefficients satisfy TABLE I. Born-Oppenheimer potentials hartree.

a matrix equation whose elements, being combinations of

expectation values of powers of r for the ground-state hydro- R bohr X 1

g b 3

u

gen wave function, can be found following considerable 1.0 1.124539713 0.622264306

algebraic manipulation; Chan 10 has presented the matrix

1.5 1.172855073 0.809666437

equations. The first-order contribution to the expectation

2.0 1.138132950 0.897076283

value of the function vanishes on account of angular sym-

2.5 1.093938123 0.945453719

metry. The trial function determined as described above can

3.0 1.057326262 0.972015035

be substituted into Eq. 26 and the necessary quadratures

over performed to yield the second-order contribution, 3.5 1.031858079 0.986130885

whose R dependence is R 6 . The perturbed wave functions 4.0 1.016390249 0.993380059

are each linear in r near each center and hence the func- 4.5 1.007993726 0.996972880

tions in the first term of L 2 in Eq. 26 cause that term to 5.0 1.003785656 0.998687253

vanish. 5.5 1.001774578 0.999471748

The second and third parts of L 2 involve the sum of inte- 6.0 1.000835707 0.999813447

grals 6.5 1.000400548 0.999952833

7.0 1.000197914 1.000003987

1.000102106 1.000018912

1 1 7.5

I

1 1

2

C 1 2

C 1 * r1 Y 0,0

dr1 dr2 Y 1, * r1 8.0

8.5

1.000055605

1.000032172

1.000020214

1.000017232

9.0 1.000019782 1.000013517

Y 1, r1 Y 0,0 r1 Y 1,

* r2 Y 0,0

* r2 Y 1, r2 Y 0,0 r2 . 9.5 1.000012856 1.000010246

32 10.0 1.000008755 1.000007674

10.5 1.000006190 1.000005744

The integration over r1 yields a factor 11.0 1.000004506 1.000004323

11.5 1.000003356 1.000003281

3 1 1 0 1 1 0 1 12.0 1.000002546 1.000002515

I 1

4 0 0 0 0 4 , 12.5 1.000001961 1.000001948

33 13.0 1.000001529 1.000001524

13.5 1.000001206 1.000001204

and hence 14.0 1.000000961 1.000000960

1 14.5 1.000000772 1.000000772

1 1 3

I

16

2 1

2

C 1 C 1

2

16

C 4 2 .

2 2

8

34 15.0

15.5

1.000000625

1.000000510

1.000000625

1.000000510

16.0 1.000000420 1.000000420

The second part of L 2 in Eq. 26 becomes 16.5 1.000000347 1.000000347

17.0 1.000000289 1.000000289

3R

16a 30

6 0

d

0

r 2 drF ;r g r ru 1s r

17.5

18.0

1.000000242

1.000000203

1.000000242

1.000000203

18.5 1.000000172 1.000000172

0

r 2 drF ;r ru 1s r . 35

19.0

19.5

1.000000146

1.000000125

1.000000146

1.000000125

20.0 1.000000107 1.000000107

The third part of L 2 in Eq. 26 is 1.000000000 1.000000000

16a 30

3 R 3 6

0

0

d d r 2 drF ;r F ;r u 1s r .

proved sufficient in the trial function to achieve convergence.

36 The intermediate numerical data that Chan and Dalgarno in-

cluded because of their possible future utility were used in a

The total second-order contribution is obtained by adding check of our presently adopted numerical procedures.

the expressions 35 and 36. Once the coefficients a p ( ) We found that the expectation value of the function is

are known for a value of the quadratures over r in expres- perturbed, to O(R 6 ), by 28.29a 30 R 6 . Thus asymptoti-

sions 35 and 36 can be done analytically. We performed cally, in atomic units,

the quadratures over over the range 0,100 by Simpsons

rule and added the contributions from the range 100,

which was evaluated analytically using the asymptotic form

for the perturbed wave functions; Eq. 16 shows that the

dependence is as 2 for large values of . Six terms

(3) r1 (3) r2

2

28.29

1 6 .

R

37

042705-4

CALCULATION OF PROPERTIES OF TWO-CENTER SYSTEMS PHYSICAL REVIEW A 61 042705

R bohr X 1

g b 3

u R bohr X 1

g b 3

u Average

1.5 1.353334 1.098815 9.0 43 20 31

2.0 1.069361 1.073996 9.5 42 24 33

2.5 0.948122 1.067863 10.0 33 25 29

3.0 0.911053 1.052201 10.5 30 26 28

3.5 0.918475 1.035008 11.0 28 28 28

4.0 0.942387 1.021268 11.5 29 29 29

4.5 0.965166 1.011918 12.0 30 27 29

5.0 0.980793 1.006203 12.5 29 24 27

5.5 0.989925 1.002990 13.0 28 25 26

6.0 0.994839 1.001321 13.5 27 27 27

6.5 0.997371 1.000502 14.0 29 24 26

7.0 0.998649 1.000101 14.5 24 18 21

7.5 0.999293 0.999969 15.0 29 22 25

8.0 0.999617 0.999925 15.5 26 26 26

8.5 0.999784 0.999930 16.0 22 22 22

9.0 0.999871 0.999940 16.5 13 26 20

9.5 0.999910 0.999948 17.0 16 31 23

10.0 0.999948 0.999960 17.5 37 19 28

10.5 0.999965 0.999969 18.0 44 22 33

11.0 0.999975 0.999975 18.5 76 26 51

11.5 0.999980 0.999980 19.0 89 30 60

12.0 0.999984 0.999986 19.5 104 35 70

12.5 0.999988 0.999990 20.0 83 41 62

13.0 0.999991 0.999992

13.5 0.999993 0.999993

14.0 0.999994 0.999995 and the expectation values of (3) (r1 ) (3) (r2 ) in Table II.

14.5 0.999996 0.999997 Asymptotically the expectation values of an operator L for

15.0 0.999996 0.999997 the X 1 3

g and b u states vary as the sum and difference

15.5 0.999997 0.999997 of a direct term L dir that decreases as a series in inverse

16.0 0.999998 0.999998 powers of R and an exchange term L exc which decreases

16.5 0.999999 0.999998 exponentially; at large R

17.0 0.999999 0.999998

17.5 0.999998 0.999999

18.0 0.999998 0.999999

LL dirL exc . 38

18.5 0.999997 0.999999

19.0 0.999997 0.999999 We have calculated the leading term of L dir for the func-

19.5 0.999997 0.999999 tion.

20.0 0.999998 0.999999 In Table III we show the results of adding the expectation

1.000000 1.000000 values of the function of the X 1 3

g and b u states for

R8.5 bohr. The procedure eliminates asymptotically the

V. AB INITIO CALCULATIONS exchange contribution. Dividing by two and subtracting the

zero-order contribution 2/ yields estimates of the direct

High precision variational methods to calculate Born- term, which tends to 28.29R 6 for large R. The values

Oppenheimer potential energies and eigenfunctions for mo- obtained after multiplying by R 6 are given in Table III. The

lecular hydrogen using carefully chosen basis sets have been ab initio results are less reliable for large R where the chosen

developed by Kolos and Wolniewicz 11. Wolniewicz 2 basis functions are less appropriate. This is in contrast to the

calculated the potential energies of the X 1

g state over the calculated asymptotic results of Sec. IV where the depen-

range 0,12 bohr and used the electronic eigenfunctions to dence on R is included explicitly. Also the variational calcu-

calculate the adiabatic and relativistic corrections to the po- lations are dominated by the zero-order contribution. After it

tential energies. We have extended further the calculations of is subtracted we are left with few significant figures. The

the potential energies and the expectation values of the resulting cancellation error is occasionally large by chance

function to a larger range of R and to the b 3 u state. The as, for example, at nuclear separations 9.5 bohr, 16.5 bohr,

resulting Born-Oppenheimer energies are given in Table I and 1820 bohr. However, the remaining figures in Table III

042705-5

M. J. JAMIESON, A. DALGARNO, AND L. WOLNIEWICZ PHYSICAL REVIEW A 61 042705

do serve to show that our evaluation of the asymptotic form, tion to the Smithsonian Institution and Harvard University.

which is numerically exact, is consistent with the ab initio M.J.J. acknowledges support in part for this research from

results. the Engineering and Physical Sciences Research Council.

The research of A.D. is supported by the U.S. Department of

VI. CONCLUSION Energy, Division of Chemical Sciences, Office of Basic En-

ergy Sciences, Office of Energy Research.

We have demonstrated how the first-order wave function

of a two-center system can be expressed by an integral for- APPENDIX

mula and how it can be used in evaluating the second-order

contribution to the expectation values of other operators. We To derive the term in Eq. 30 that ensures orthogonality

showed that the leading term in the expectation value of the and in performing the quadratures in Eq. 35 we need

function, part of the relativistic interaction between atoms, to evaluate definite integrals of the form

is proportional to R 6 where R is the nuclear separation, and 0 dt exp(st)tk1 ln t. We use the equation

found the calculated coefficient to be consistent with ab ini-

tio variational calculations for hydrogen atoms at large dis-

tances. 0

dt exp st

t k1

k

k ln t s k ln s, A1

the digamma function, which can be calculated from

This work was done while M.J.J. was visiting the Institute

for Theoretical Atomic and Molecular Physics at the 1 1 1

Harvard-Smithsonian Center for Astrophysics; he is very k 1 A2

2 3 k1

pleased to thank the Institute for its hospitality. The Institute

is supported by a grant from the National Science Founda- where 0.577 215 664 9 is Eulers constant.

1 P. S. Julienne, A. M. Smith, and K. Burnett, Adv. At., Mol., 7 H. A. Bethe and E. E. Salpeter, Quantum Mechanics of One-

Opt. Phys. 30, 141 1993; T. Walker and P. Feng, ibid. 34, and Two-electron Atoms Springer-Verlag, Berlin, 1957.

125 1994; J. Weiner, ibid. 35, 45 1995; J. Weiner, V. S. 8 P. R. Fontana, Phys. Rev. 123, 1865 1961; M. Marinescu and

Bagnato, S. Zilio, and P. S. Julienne, Rev. Mod. Phys. 71, 1 A. Dalgarno, Phys. Rev. A 57, 1821 1998.

1999. 9 A. Dalgarno and A. L. Stewart, Proc. Phys. Soc. London 75,

2 L. Wolniewicz, J. Chem. Phys. 99, 1851 1993. 441 1960.

3 M. Marinescu, H. R. Sadeghpour, and A. Dalgarno, Phys. Rev. 10 Y. M. Chan, Ph. D. thesis, The Queens University of Belfast,

A 49, 982 1994. 1965 unpublished.

4 Y. M. Chan and A. Dalgarno, Mol. Phys. 9, 349 1965. 11 W. Kolos and L. Wolniewicz, J. Chem. Phys. 41, 3663 1964.

5 A. Dalgarno, in Quantum Theory, edited by D. R. Bates Aca- 12 Handbook of Mathematical Functions, Natl. Bur. Stand. Appl.

demic Press, New York, 1961, Vol. 1.

Math. Ser. No. 55, edited by M. Abramowitz and I. A. Stegun

6 A. Dalgarno and J. T. Lewis, Proc. R. Soc. London, Ser. A

U.S. GPO, Washington D.C., 1964.

233, 70 1955.

042705-6

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