c***************************************************************************** * Illustrative sample data files for R.J. Le Roy Fortran program RKR1, as * * described in paper submitted to J.Quant.Spectrosc.Radiat.Transfer in * * January 2016 * c***************************************************************************** 53 127 53 127 0 0 0 % IAN1 IMN1 IAN2 IMN2 CHARGE NDEGv NDEBv '(i) Dunham Calculation with Gerstenkorn constants for I2(B) (VEXT = 0)' 16 % LMAXGv 1.256643430002D+2 -7.475284960242D-01 -5.016833169864D-3 3.788414181699D-4 -4.983773834286D-5 4.200565944860D-06 -2.462699605029D-7 1.035559345644D-8 -3.168784847369D-10 7.099055257498D-12 -1.159685360751D-13 1.361205680478D-15 -1.115309496593D-17 6.046170833273D-20 -1.947198245975D-22 2.820031243526D-25 15 % LMAXBv 2.900080684844D-2 -1.496203558218D-04 -1.122999681016D-6 -8.598750387065D-9 -3.993514191186D-9 7.442705931721D-10 -7.729114740147D-11 4.998660579762D-12 -2.157393379080D-13 6.436910217056D-15 -1.347501253707D-16 1.977227945639D-18 -1.994896518940D-20 1.320031684314D-22 -5.162433698190D-25 9.047632057664D-28 0 2 0.d0 % Kaiser NSV VEXT -0.4d0 0.2d0 1.6d0 %(1) V1 DV V2 2.0d0 1.0d0 82.d0 %(2) V1 DV V2 53 127 53 127 0 0 0 % IAN1 IMN1 IAN2 IMN2 CHARGE NDEGv NDEBv '(ii) Dunham Calculation with Gerstenkorn constants for I2(B) (VEXT > 0)' 16 % LMAXGv 1.256643430002D+2 -7.475284960242D-01 -5.016833169864D-3 3.788414181699D-4 -4.983773834286D-5 4.200565944860D-06 -2.462699605029D-7 1.035559345644D-8 -3.168784847369D-10 7.099055257498D-12 -1.159685360751D-13 1.361205680478D-15 -1.115309496593D-17 6.046170833273D-20 -1.947198245975D-22 2.820031243526D-25 15 % LMAXBv 2.900080684844D-2 -1.496203558218D-04 -1.122999681016D-6 -8.598750387065D-9 -3.993514191186D-9 7.442705931721D-10 -7.729114740147D-11 4.998660579762D-12 -2.157393379080D-13 6.436910217056D-15 -1.347501253707D-16 1.977227945639D-18 -1.994896518940D-20 1.320031684314D-22 -5.162433698190D-25 9.047632057664D-28 0 2 45.d0 % Kaiser NSV VEXT -0.4d0 0.2d0 1.6d0 %(1) V1 DV V2 2.0d0 1.0d0 82.d0 %(2) V1 DV V2 11 23 11 23 0 1 1 % IAN1 IMN1 IAN2 IMN2 CHARGE NDEGv NDEBv '(iii) JCP 111,3494(1999): NDE functions for Na2(1^3Sigma): VEXT = 0' 6 1 1 1 3 2 61.41d0 4.4867d-2 % NLR ITYPE IZP0 IZQ0 NP0 NQ0 VD XCN0 0.436636d0 -3.529d-3 1.54d-5 4.8d-2 1.366d-2 3 1 0 7 0 3.0921d-3 % ITYPB IZP1 IZQ1 NP1 NQ1 XCN1 0.1341d0 -1.6863d-2 9.2d-4 -2.810837d-5 4.924d-7 -4.61952d-9 1.8d-11 1 2 0.d0 % Kaiser NSV VEXT -0.4d0 0.2d0 1.6d0 %(1) V1 DV V2 1.d0 1.0d0 61.d0 %(2) V1 DV V2 11 23 11 23 0 1 1 % IAN1 IMN1 IAN2 IMN2 CHARGE NDEGv NDEBv '(iv) JCP 111,3494(1999): NDE functions for Na2(1^3Sigma): VEXT = 35' 6 1 1 1 3 2 61.41d0 4.4867d-2 % NLR ITYPE IZP0 IZQ0 NP0 NQ0 VD XCN0 0.436636d0 -3.529d-3 1.54d-5 4.8d-2 1.366d-2 3 1 0 7 0 3.0921d-3 % ITYPB IZP1 IZQ1 NP1 NQ1 XCN1 0.1341d0 -1.6863d-2 9.2d-4 -2.810837d-5 4.924d-7 -4.61952d-9 1.8d-11 1 2 35.d0 % Kaiser NSV VEXT -0.4d0 0.2d0 1.6d0 %(1) V1 DV V2 1.d0 1.0d0 61.d0 %(2) V1 DV V2 20 40 1 1 +1 1 -1 % IAN1 IMN1 IAN2 IMN2 CHARGE NDEGv NDEBv '(v) NDE-based potential for Ar-H(+): Morse Inner Wall Extrapolation' 4 1 2 2 3 1 33.2D0 0.146D0 % NLR ITYPE IZP0 IZQ0 NP0 NQ0 VD XCN0 -0.396754604292D-4 0.456933925968D-5 -0.392256864315D-7 0.414470068478D-2 1.28066d0 % r_e Morse minimum 0 2 11.1d0 % Kaiser NSV VEXT -0.4d0 0.2d0 1.6d0 %(1) V1 DV V2 2.0d0 1.0d0 32.d0 %(2) V1 DV V2 3 7 3 7 +0 2 0 % IAN1 IMN1 IAN2 IMN2 CHARGE NDEGv NDEBv '(vi) For Li2(A): MXS function for Gv & Dunham for Bv' 9 % LMAXGv 2.554976991440D+02 -1.591528931916D+00 4.320069610295D-03 -1.297800483407D-04 5.126092802711D-06 -3.043543008425D-07 9.142950968846D-09 -1.496898654541D-10 9.980517130870D-13 55.d0 1.d0 9352.11494d0 % VS DVS DLIM 3 1 2 2 7 0 113.2817653490D0 2.577D-08 % NLR ITYPE IZP0 IZQ0 NP0 NQ0 VD XCN0 1.910501922487D-03 -3.893923351925D-04 2.334546248943D-05 -6.987656722521D-07 1.155836220945D-08 -1.015514433411D-10 3.720613823813D-13 17 % LMAXBv 4.974826807719D-01 -5.451871858525D-03 -2.310449795574D-06 9.775126360220D-06 -2.425290834207D-06 3.831066457326D-07 -4.243945514918D-08 3.342936415566D-09 -1.887782854700D-10 7.703531741973D-12 -2.287056796063D-13 4.954101341163D-15 -7.802622660609D-17 8.821305429325D-19 -6.966209130239D-21 3.645524469475D-23 -1.135472319430D-25 1.593096618270D-28 1 2 45.d0 % Kaiser NSV VEXT -0.4d0 0.2d0 1.6d0 %(1) V1 DV V2 1.d0 1.0d0 113.d0 %(2) V1 DV V2 3 7 3 7 +0 2 2 % IAN1 IMN1 IAN2 IMN2 CHARGE NDEGv NDEBv '(vii) For Li2(A): MXS function for both Gv & Bv' 9 % LMAXGv 2.554976991440D+02 -1.591528931916D+00 4.320069610295D-03 -1.297800483407D-04 5.126092802711D-06 -3.043543008425D-07 9.142950968846D-09 -1.496898654541D-10 9.980517130870D-13 55.d0 1.d0 9352.11494d0 % VS DVS DLIM 3 1 2 2 7 0 113.2817653490D0 2.577D-08 % NLR ITYPE IZP0 IZQ0 NP0 NQ0 VD XCN0 1.910501922487D-03 -3.893923351925D-04 2.334546248943D-05 -6.987656722521D-07 1.155836220945D-08 -1.015514433411D-10 3.720613823813D-13 8 % LMAXBv 4.974956434974D-01 -5.487758555749D-03 2.648227703650D-05 -1.139866232979D-06 7.141138262611D-08 -4.445710119333D-09 1.443419023131D-10 -2.497993558364D-12 1.725383416037D-14 3 0 0 6 0 4.263D-08 % ITYPB IZP1 IZQ1 NP1 NQ1 XCN1 2.114415071744D-01 -2.929745145298D-02 1.369881187153D-03 -3.136194459560D-05 3.563240597730D-07 -1.610153741067D-09 1 2 49.d0 % Kaiser NSV VEXT -0.4d0 0.2d0 1.6d0 %(1) V1 DV V2 1.d0 1.0d0 114.d0 %(2) V1 DV V2