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    Acta Ciencia Indica First0001

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    1) The authors have extended an earlier proposed empirical relation to calculate vibrational constants (We) for diatomic hydrides. 2) The relation takes into account the electronegativity of the constituent atoms and the number of valence electrons. 3) Calculated We values using this relation are in better agreement with observed/experimental values compared to earlier works. The maximum deviation is about 6% for some molecules.

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    Acta Ciencia Indica First0001

    Uploaded by

    95 vkj
    51 views6 pages
    1) The authors have extended an earlier proposed empirical relation to calculate vibrational constants (We) for diatomic hydrides. 2) The relation takes into account the electronegativity of the constituent atoms and the number of valence electrons. 3) Calculated We values using this relation are in better agreement with observed/experimental values compared to earlier works. The maximum deviation is about 6% for some molecules.

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    DEPENDANCE OF VIBRATIONAL CONSTANTS OF DIATOMIC HYDRIDES ON ELECTRONEGATIVITY

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    1) The authors have extended an earlier proposed empirical relation to calculate vibrational constants (We) for diatomic hydrides. 2) The relation takes into account the electronegativity of the constituent atoms and the number of valence electrons. 3) Calculated We values using this relation are in better agreement with observed/experimental values compared to earlier works. The maximum deviation is about 6% for some molecules.

    Copyright:

    Attribution Non-Commercial (BY-NC)
    Download as PDF, TXT or read online from Scribd
    Download as pdf or txt
    51 views6 pages

    Acta Ciencia Indica First0001

    Uploaded by

    95 vkj
    1) The authors have extended an earlier proposed empirical relation to calculate vibrational constants (We) for diatomic hydrides. 2) The relation takes into account the electronegativity of the constituent atoms and the number of valence electrons. 3) Calculated We values using this relation are in better agreement with observed/experimental values compared to earlier works. The maximum deviation is about 6% for some molecules.

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    Acta C/~-"cia Indica. Vol. XIllP.,No.

    1. 6 (/987)

    HYlJh: Ill]!;::.> uN

    ~;Lb:C'I'li:uNb.;(~A'1' J Y 1 'l'Y

    VIRENDRA KUMAR JAIN


    AND

    Z. H. ZAIDI
    [~LAMIA JAMIA NAGAR. NEW DELHl-l1UU~~
    INDlA.
    Received: 26 May,

    DEl-'AkTl1EN'l' uJ-t' JAMIA MILLIA

    IJH Y!3 1 C::':;

    The empl r-LoaI

    reJClLion

    proposed calculaLe.
    (HnLO/lli(~

    by u s

    r 1

    has

    bef-!Il

    extended
    ~l

    Lo

    vilJratiowd

    hvdr i de s . x~ , xfl and nfl'


    vi ties
    .fir

    e
    are of

    for
    Lhf:'

    elf!ctre,negati el(,~ctru!J~; r~s~ectively. subgroup reduced obtained agreement


    Lho::-;e
    0/>1,;1

    and

    the atoms

    number A and for

    va l errc e

    constituent K is

    a constant table
    .

    each

    group is the

    or

    ofi~he
    .

    periodic

    and

    f.

    mass

    o~ the

    molecule n ew relation experimental

    AB.

    The results are in better

    .usi rIg the w i Lh the


    i Jlf:!d

    va l.ue s than
    r .

    f:!ar1i er

    by Huxa a i r, f?

    t', .':> f. {
    ,.. '_0 .

    2 A reduced important number of worKers r3-6] have shown may that play ~he/ dn
    /

    mass

    and the electronegativity

    role in the calculation molecules. Krasnov

    of v Lbr at.Lona I constant tI)e [7] pointed

    of diatomic

    and Maksimov

    out that exact dependence_of

    We on the reduced mass, must binding between the

    take into account the type of chemical the constituent suggested atoms
    of

    the

    molecule.

    However,

    relation molecular chemical

    by them do~s not appe~r to contain any which could b~ said to depend upon

    parameter binding.

    It has been ~hown th~t the vibrational of a diatomic

    frequency

    hydride A-H should have a linear relationship of A [8,9,lU]. This deductiun that during the vibration of is a in

    with the electronegativity obvious hydride from the fact

    molecule,

    displacement

    of the hydn.J~F;n wOlll.d


    e Lect.r n s in the o

    turn cause a displacement potential

    of the valence atom.

    field of the heavier

    In a vibr at.o ry

    1.i nk

    A~H , both A and H are displaced with respect to the centre


    of gravity [llJ of the bonding from electron this, cloud. in a Gordy allll

    Thomas molecule

    concluded

    that

    diatomic

    Wt!

    = f ,( x A . x (3)

    _.

    r--: -

    1)

    where f

    Xftxf3

    is a function

    of the product

    xfl

    xfJ.,

    Recently, valence electrons

    the

    present

    authors

    suggested

    that the

    should also .be taken into account while in between the of of

    considering consti tuent the product

    the nature 'of/chemical bonding atoms and We Sh~d

    be taken as a function and the number

    of the electronegativities of the constituent

    valence relation

    electrons was

    atoms. The suggested

    We =
    table', n A' with

    K ( x t1.

    n[y

    x[3 nR )

    /Jf

    --------(2)

    where K was a constant


    pe rLod Lc

    for each group or subgroup of valence

    of the electrons the atom

    nf3 were, the number

    associated product

    atoms A and. B respectively. as the "Valence Force" acting nB The relation

    We call between

    ~A .nf3

    A and valence agreement

    electrons

    gave fairly good

    with the observed oxides.

    values whe'n used to calculate

    ~'e

    for diatom~c

    Ln an attempt to see the validity for other molecules, we ,have applied hydrides.

    of relation compute

    (2) the

    it to

    values of

    We

    for

    diatomic

    The resGlts which values as in the present

    are in better compared note.

    agreement

    with the experimental

    to earlier work, are being reported

    The calculated available, some are compared


    ,)

    Mld experimental

    values wherever
    I ,.

    in Table -1. The ,values of '-Vet for which have not been
    I

    diatomic'

    hydrides so far,

    studied from

    e~periment~lly

    are predicted.

    It is

    clear

    TKbl-=: -1 t.lt~1t the ;';H?reement t'~tween

    t.,hf.~ values

    of W e. ob serve.I

    TA,i?J.kL

    - - - -_._Group~

    '------------------------------------~-----------------------~-~--~'. ~ Q~lgy!~t~g" Q~~~y~gbaEE~Q~~~ K~~Ql


    Hussain or estimated Authors ,Molecule HH Electro-negativity 2.1 1.0 0.85 0.74 0.7 0.69 1.6 1.2' 1.06 0.98 0.97 2.0 1.5 1.48 1.36 1.34 2.6 1.9 1.8 1.6 1.5 3.0 2.2 2.0 1.8 1.7 3.5 2.53 2.3 2.0 4.0 "3.0 2.68 2.36 2.2 1405.65 1141. 48 985.16 925.53 910.38 2058.6 1494.69 1309.63 1202.64 1187.92 2248.96 1644.32 1604.52 1470.17 1445.78 2859.1 2042.60 1914.43 1696.99 158e.13 3203.2 2305.40 2076.36 1864.00 1757.38 3739.94 2663.10 2398.71 2080.83 4032.17 2989.14 2648.98 2327.47 2166.11 1412 1160 1014 936.7 872.0 2036 1496 1221 1201 1172 2617 1683 1775 1545 1532 2862 1966 1825 1750 1641 3300 2107 1925 1804 1698 3735 2700 2481 2194 4243 2990 2635 2309 2009 14D5.65 1172.2 983.6 936.9 891. 2 2058.6 1497.0 1299.0 1206.2 1168.31 2366.9 1682.56 1604.52 1476.0 1390.7 2859.1 2041.8 1908 1715 1564.1 3203.2 [2380]1 [2037 ]ei [1866] 1698.9 3739.94 2689.6 [2400)l [2073] 4138.32 2990.94 2648.98 2308.09 [2138]cl 0 +3 0' +1 -2 0 0 -1 0 -2 +5 +2 0 +1/2 -4 0 0 -lit +1 -3 0 +2 +1 0, +6 0 0 -11 -11 Authors
    Huasaan

    ---'-GQN~iiMrl?-'(t-C-iiii-gID-11-'

    COMPARISON

    OF OBSERVED

    AND

    QALC!l1AIEP. Yl~RAIIONA1

    --------------------------~---------------------------------------------------_.
    I A (1) K=628.35 LiH NaH KH RbH CsH BeH '. gH M .CaH SrH BaH BH AIH GaH InH TlH CH SiH GeH SnH PbH NH PH AsH SbH BiH OH SH SeH TeH FH CIH BrH IH AtH

    II A
    ,( ) 2 K~291. 66

    III A (3 j K=17151

    o '~

    -5
    -10 0 +4 +4

    IV A (4) K=126.23

    -1/2
    +1 -2 0 +3 -2 0 -6 0 +1 0 -1/2' +3 0 0 -1 -1

    -2
    -5 -3 +12 +6 +3 0 0 0 -3 -6 -3

    V A
    (5)
    :#

    K=98.60

    VI A (6) K=82.58

    VII A
    (7 )

    o \,
    0

    +1/2 +6

    K=67.09

    TABLE-1 : .continued ......

    IS
    VIII (10) K=52.66 I B (11 ) K=41.83
    II B

    NiH' f'dH f'tH CuH AgH AuH ZnH CdH HgH

    1.8 2.0 2.1 2.0 1.8 2.4 1.7 1.5 1.5

    2000 2213.36 2319.2'1 1940.4


    1'r40.69

    2000 r2293.6JC 1940 1826 2305 1608 1433 138'1 1940.4 Ho9.9 230b.01 1607.6 1430.7 '1387.09

    0 -1 0 +1 -1/2 0 +1 -2

    0 -4 0 0
    0

    2315.96 Hi07.6 1413.63 1410.93

    (12 ) K=37.38

    ----------------------------------------------------------------------------~
    *-Numbers within parentheses are the number of valence electrons and K 1s a,.. constant for each group. a-Collected from Pritchard and Skinner, Chem.Revs., 55, '145 (1955); Gordy and . Thomas. J.Chem.Phys .. 24, 439 (1956); Allred and Rochow, J.Inorg.Nucl.Chem. 5, 264 (1958); Mulliken, J.Chim.Phys. 46. 497 (1949) b-Taken from American Institute of Physics Handb00k, McGraw Hill Book Co .. Third edition (1982) and Huber and Herzberg, Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules, Van Nostrand Co. Newyork (1978),if not indicated otherwise. c-Values are uncertain. d.Values estimated by Sheline (1950) and Varshni (1958)

    and those

    calculated

    with relation-(2)

    is better. [2].

    in The

    general, maximum

    than the previous calculations deviations between

    made by Hussain

    the 9alculated

    and experimental

    values have not are made

    are about 6% for BH and BiH. Spectra for these molecules been only studied in absorption [12] and if the observations one cannot be represent

    from studies in emission, whether.

    completely of the ground

    ...

    sure

    the observed values

    those

    state or not. Values of UJe predicted molecules the values Sheline AsH. SbH, TeH estimated and AtH the

    from relation in good constants

    (2) for the with by

    are force

    agreement obtained

    from

    [13] and

    Varshni

    [14].

    REFERENCES

    [1] Jain, V.K.;Mishra,A.K.and Zaidi,Z.H.;Acta Ciencia Indica 12 .0 8 (1986 ). [2] Hussain, Z.; Can. J. Phys. 44, 917 (1966). [3] Hussain, Z.; Can. J. PHys. 43, 1690 (1965).
    I

    [4] Goodfriend, [5] Singh,S.P. [6] Sharma,K.K.

    P.L.; Can. J. Phys. 45,3425 (1967). and Mathur,V.K.;Indfan and Hussain,Z.;

    1:
    \. .

    '
    <,1~89
    .

    J. Pure Appl. Phys. 6,38'6 .( - 1968).


    -\

    Indian J. Pure Appl.Phys,'.7,662

    [7] Krasnov, K. S. and Maksimov, A. I.; Optika Spektrosk; [8] Pauling,L.;

    8,403 (fs.e0).

    The Nature of the Chemical Bond, Cornell univerSi~ .Press, Ithaca,New York; 58\75 (1939~

    [9] Walsh, A.D.; Proc. Roy. Soc. 207 A, 13 (1951). [10] Wilmshurst, J.K .. J. Chem. Phys. 28,733 (1958). ;
    !

    [11] Gordy, W. and Thomas, W.J .0.; J. Chem. Phys. 24, 439 (1956). '-.. [12] Herzberg,G.;Spectra of Diatomic Molecules;D.Van (1950). [13] Sheline, R.K.; J. Chem. Phys. 18, 927 (1950). [1.] V~shni, Y.P.; J.Chem. Phys. 28, 1081 (1958). Nostrand Co.Inc.

    tI

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