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Calculations of quantal vibrational transition probabilities are reported for collinear collisions of CO 2 with He and Kr for systematic variations of the anharmonic terms in the CO 2 potential. Anharmonicity decreases the probabilities of V-T transi
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https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9d625b1b42c895631630497bb17f438a
https://ora.ox.ac.uk/objects/uuid:b1de015b-0e13-42d5-a4aa-7d9fd67eaf58
https://ora.ox.ac.uk/objects/uuid:b1de015b-0e13-42d5-a4aa-7d9fd67eaf58
We have used ab initio methods to characterize the Ne–HF van der Waals complex. The interaction energy was determined using size consistent, correlated CEPA wave functions expanded in a Gaussian basis chosen to represent both intraatomic effects an
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https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ec1ad990ebf348d3af3ba86bfedc3f0b
https://doi.org/10.1063/1.457177
https://doi.org/10.1063/1.457177
Autor:
D.C. Clary
Ab initio calculations of rate coefficients are reported for the vibrational relaxation of CO 2 molecules in collision with helium and neon atoms. Self consistent-field computations have been performed to parameterise simple three-dimensional potenti
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https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8135370257466603d3ddf9fe07b4a28d
https://ora.ox.ac.uk/objects/uuid:1f4b2a06-3bcf-47ae-9f52-9b830e099c36
https://ora.ox.ac.uk/objects/uuid:1f4b2a06-3bcf-47ae-9f52-9b830e099c36
CRESU measurements of rate coefficients for the reactions of He + and C + with HCl, SO 2 and H 2 S are reported at 27 and 68 K. The results are compared with those obtained using three different ion-dipole theories and good agreement is obtained.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e7087815ce54cab293fdcff1223052cc
https://doi.org/10.1016/0009-2614(88)87026-x
https://doi.org/10.1016/0009-2614(88)87026-x
Autor:
D.C. Clary
Quantum calculations of vibrational excitation cross sections σ(v → v') are reported for the three-dimensional collisions of He atoms with OCS and CO2. σ(v → v')/v' plots obtained from calculations using harmonic molecular potentials show some
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4d4f056c2bc4d7bf0d00fd3dda16bc06
https://doi.org/10.1016/0009-2614(80)85251-1
https://doi.org/10.1016/0009-2614(80)85251-1
Autor:
D.C. Clary
An ab initio, quantum-mechanical method is used to compute rate coefficients for the vibrational relaxation of ozone in three-dimensional collisions with helium atoms. Good agreement is obtained between the calculated and experimental rate coefficien
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e11a488d2cbff2cd1d8e7468e57350c3
https://doi.org/10.1016/0009-2614(82)83614-2
https://doi.org/10.1016/0009-2614(82)83614-2
Autor:
G. Drolshagen, D.C. Clary
Breathing sphere calculations of vibrational excitation cross sections and rate coefficients for the He + SO 2 collisional system are reported and compared with vibrational close-coupling, rotational infinite-order sudden results. The agreement is go
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a1532897b47c69e6bfcb16ab2493f95f
https://ora.ox.ac.uk/objects/uuid:58f65ca0-f085-4940-8ecf-ce44bc6b897d
https://ora.ox.ac.uk/objects/uuid:58f65ca0-f085-4940-8ecf-ce44bc6b897d
Autor:
C.E. Dateo, D.C. Clary
Calculations on the excitation of the vibrational and rotational energy levels of glyoxal(S 1 ) in collisions with He and Ar atoms are reported. Vibrational excitation becomes competitive with rotational excitation for collisions of lighter collision
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7d13dfa55a7e285b505b6e7e0982f445
https://doi.org/10.1016/0009-2614(89)87438-x
https://doi.org/10.1016/0009-2614(89)87438-x
Autor:
T. Stoecklin, D.C. Clary
We present rate constant calculations for fast neutral reactions between a linear molecule and a polar symmetric top. The adiabatic capture, partial centrifugal sudden approximation (ACPCSA) is adapted in order to account for the degeneracy of the ro
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https://ora.ox.ac.uk/objects/uuid:3290defa-5a09-4749-b064-1033ef8217fd
https://ora.ox.ac.uk/objects/uuid:3290defa-5a09-4749-b064-1033ef8217fd