rychlewski_1983 =============== J\. Rychlewski, J\. Chem\. Phys\. 78, 7252 \(1983\) `Source record `__ · :doc:`Catalogue ` · :doc:`Review register ` DOI: `10\.1063/1\.444713 `__ **Source kind:** theory **Recorded technique:** Variation\-perturbation calculation of the clamped\-nucleus dynamic dipole polarizability alpha\(omega; R\) \(and anisotropy gamma\) of H2 with explicitly correlated generalised James\-Coolidge functions \(80\-term ground state, 65\-term first\-order functions\), for R = 0\.6\-10 a0, averaged over vibrational wave functions \(Eq\. 13\) and thermally over rotational levels at 293 K with nuclear\-spin weights \(Eq\. 18\); the same alpha\(omega; R\) serves H2, HD and D2\. **Materials in structured entries:** D2, H2 **Dataset quantities:** polarizability **Contents:** 9 datasets; 0 formulas. Curation notes -------------- Values in atomic units \(a0^3\), at 16 vacuum wavelengths \(the wavelengths are those of the frequencies used\: omega = 0\.07200 au is printed as 6328\.0 A, p\. 7254\), the static limit printed as infinity\. The isotropic alpha is the refractive\-index quantity; the anisotropies gamma \(Tables III\-V, VI\) and the non\-diagonal matrix elements alpha\_vJ,v'J' \(Table VII\) are not extracted \(no vocabulary quantity for an anisotropy; Table VII's elements are Raman/transition quantities\)\. HD is not a curated species\. Accuracy\: none stated\. The variation\-perturbation values 'are lower bound to the true values' if the ground\-state function is accurate enough \(p\. 7254\)\. For H2 they agree with Bishop & Cheung \(1980\) within 0\.03 % and with the semi\-empirical 'experimental' values of Victor & Dalgarno \(1969\) mostly within 0\.1 % \(p\. 7255\); static clamped\-nucleus alpha\_par\(1\.4\) = 6\.38732 and alpha\_perp\(1\.4\) = 4\.57856 against Bishop & Cheung's 6\.3866 and 4\.5786\. Shelton & Mizrahi \(1986\) find that these results overestimate the D2/H2 dispersion difference at high frequency\. The thermal average of Table II's per\-J values with the D2 spin weights \(6 for even J, 3 for odd\) and an approximate rotational constant of 29\.9 cm^\-1 \(not from this paper\) gives 5\.3637 \(static\) and 12\.391 \(1215\.7 A\) against Table V's 5\.3641 and 12\.3920, confirming the columns \(checked 2026\-09\-24\)\. Table VI's columns b \(Bishop & Cheung 1980\) and c \(Victor & Dalgarno 1969, 'abstracted from refractive index data'\) are the values of bishop\_1980's own Table V and are extracted from that source only\. **Recorded bibliographic identity status:** VALIDATED\_WITH\_WARNINGS. This concerns identification of the source; it does not establish the scientific correctness of its contents. Datasets -------- rychlewski\_1983/alpha\_293K ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "alpha_293K", "material": "D2", "file": "D2/rychlewski_1983__alpha_293K.csv", "table": "tbl_01d4df32ff6f", "quantity": "polarizability", "unit": "au", "abscissa_unit": "angstrom", "wavelength_medium": "vacuum", "use": "primary", "parameters": { "temperature_k": 293, "average": "thermal (rotational Boltzmann with nuclear-spin weights)" } } Table V alpha\(D2\), the Boltzmann average over J at 293 K \(v = 0\)\. rychlewski\_1983/alpha\_293K\_H2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "alpha_293K_H2", "material": "H2", "file": "H2/rychlewski_1983__alpha_293K.csv", "table": "tbl_895c7be743f8", "quantity": "polarizability", "unit": "au", "abscissa_unit": "angstrom", "wavelength_medium": "vacuum", "use": "primary", "parameters": { "temperature_k": 293, "average": "thermal (rotational Boltzmann with nuclear-spin weights)" } } Table VI column a \('This work'\), thermal average at 293 K\. The author calls Bishop & Cheung's H2 values 'accurate enough not to warrant the publication of our numbers' \(p\. 7254\) and gives these only for comparison\: nearly the same theory as bishop\_1980, so the two are not independent\. rychlewski\_1983/alpha\_J0 ~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "alpha_J0", "material": "D2", "file": "D2/rychlewski_1983__alpha_J0.csv", "table": "tbl_5741c5d89712", "quantity": "polarizability", "unit": "au", "abscissa_unit": "angstrom", "wavelength_medium": "vacuum", "use": "check", "parameters": { "rotational_state_J": 0, "vibrational_state_v": 0 } } Table II\: alpha of D2 in the rotational state J = 0, v = 0 \(the ingredient of alpha\_293K\)\. rychlewski\_1983/alpha\_J1 ~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "alpha_J1", "material": "D2", "file": "D2/rychlewski_1983__alpha_J1.csv", "table": "tbl_5741c5d89712", "quantity": "polarizability", "unit": "au", "abscissa_unit": "angstrom", "wavelength_medium": "vacuum", "use": "check", "parameters": { "rotational_state_J": 1, "vibrational_state_v": 0 } } Table II\: alpha of D2 in the rotational state J = 1, v = 0 \(the ingredient of alpha\_293K\)\. rychlewski\_1983/alpha\_J2 ~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "alpha_J2", "material": "D2", "file": "D2/rychlewski_1983__alpha_J2.csv", "table": "tbl_5741c5d89712", "quantity": "polarizability", "unit": "au", "abscissa_unit": "angstrom", "wavelength_medium": "vacuum", "use": "check", "parameters": { "rotational_state_J": 2, "vibrational_state_v": 0 } } Table II\: alpha of D2 in the rotational state J = 2, v = 0 \(the ingredient of alpha\_293K\)\. rychlewski\_1983/alpha\_J3 ~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "alpha_J3", "material": "D2", "file": "D2/rychlewski_1983__alpha_J3.csv", "table": "tbl_5741c5d89712", "quantity": "polarizability", "unit": "au", "abscissa_unit": "angstrom", "wavelength_medium": "vacuum", "use": "check", "parameters": { "rotational_state_J": 3, "vibrational_state_v": 0 } } Table II\: alpha of D2 in the rotational state J = 3, v = 0 \(the ingredient of alpha\_293K\)\. rychlewski\_1983/alpha\_J4 ~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "alpha_J4", "material": "D2", "file": "D2/rychlewski_1983__alpha_J4.csv", "table": "tbl_5741c5d89712", "quantity": "polarizability", "unit": "au", "abscissa_unit": "angstrom", "wavelength_medium": "vacuum", "use": "check", "parameters": { "rotational_state_J": 4, "vibrational_state_v": 0 } } Table II\: alpha of D2 in the rotational state J = 4, v = 0 \(the ingredient of alpha\_293K\)\. rychlewski\_1983/alpha\_J5 ~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "alpha_J5", "material": "D2", "file": "D2/rychlewski_1983__alpha_J5.csv", "table": "tbl_5741c5d89712", "quantity": "polarizability", "unit": "au", "abscissa_unit": "angstrom", "wavelength_medium": "vacuum", "use": "check", "parameters": { "rotational_state_J": 5, "vibrational_state_v": 0 } } Table II\: alpha of D2 in the rotational state J = 5, v = 0 \(the ingredient of alpha\_293K\)\. rychlewski\_1983/alpha\_J6 ~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "alpha_J6", "material": "D2", "file": "D2/rychlewski_1983__alpha_J6.csv", "table": "tbl_5741c5d89712", "quantity": "polarizability", "unit": "au", "abscissa_unit": "angstrom", "wavelength_medium": "vacuum", "use": "check", "parameters": { "rotational_state_J": 6, "vibrational_state_v": 0 } } Table II\: alpha of D2 in the rotational state J = 6, v = 0 \(the ingredient of alpha\_293K\)\. Formulas -------- No formulas are recorded. Corrections ----------- No dataset errata are recorded in this source record. Formula corrections, where recorded, appear with their formulas above. Curation notes may also discuss corrections or unresolved interpretation. Consult the :doc:`review register ` for the checks and decisions.