Rotational excitation of 20 levels of para-H2O by ortho-H2 (j2=1, 3, 5, 7) at high temperature

被引:42
作者
Daniel, F. [1 ,2 ]
Dubernet, M. -L. [2 ,3 ]
Pacaud, F. [2 ]
Grosjean, A. [4 ]
机构
[1] Consejo Super Invest Cient, Dept Mol & Infrared Astrophys, Madrid 28006, Spain
[2] Univ Paris 06, LPMAA, CNRS, UMR 7092, F-75252 Paris 05, France
[3] Observ Paris, LUTH, CNRS, UMR 8102, F-92195 Meudon, France
[4] Inst UTINAM, UMR 6213, CNRS, F-25010 Besancon, France
关键词
molecular data; molecular processes; ISM : molecules; VERY-LOW TEMPERATURE; Q-BRANCH LINEWIDTHS; COLLISIONAL EXCITATION; RATE COEFFICIENTS; H-2; H2O; RATES; CO; H-2-MOLECULES; HD;
D O I
10.1051/0004-6361/200913745
中图分类号
P1 [天文学];
学科分类号
0704 ;
摘要
Aims. The objective is to obtain the best possible set of rotational (de)-excitation state-to-state and effective rate coefficients for temperatures up to 1500 K. State-to-state rate coefficients are presented among the 20 lowest levels of para-H2O with H-2(j(2) = 1) and Delta j(2) = 0, + 2, and among the 10 lowest levels of para-H2O with H-2(j(2) = 3) and Delta j(2) = 0, -2. Methods. Calculations are performed with the close coupling (CC) method over the whole energy range, using the same 5D potential energy surface (PES) as the one employed in our latest publications on water. We compare our CC results both with thermalized quasi-classical trajectory (QCT) calculations using the same PES and with previous quantum calculations obtained between T = 20 K and T = 140 K with a different PES. Results. Comparisons with thermalized QCT calculations show factors from 1 to 3. Until recently the only other available set of rate coefficients were scaled collisional rate coefficients obtained with He as a collision partner, and differences between CC and scaled results are shown to be greater than with QCT calculations. The use of the CC accurate sets of rate coefficients might lead to re-estimation of water abundance in the astrophysical whenever models include the scaled H2O-He rate coefficients.
引用
收藏
页数:7
相关论文
共 25 条
[1]   ROTATIONALLY INELASTIC RATES AND RAMAN Q-BRANCH LINEWIDTHS FOR N2+N2 [J].
AGG, PJ ;
CLARY, DC .
MOLECULAR PHYSICS, 1991, 73 (02) :317-333
[2]   INFINITE-ORDER SUDDEN CALCULATION OF RAMAN Q-BRANCH LINEWIDTHS FOR H2O+H2O [J].
AGG, PJ ;
CLARY, DC .
JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (02) :1037-1048
[3]   THE LYMAN AND WERNER BANDS OF H-2 [J].
DABROWSKI, I .
CANADIAN JOURNAL OF PHYSICS, 1984, 62 (12) :1639-1664
[4]  
DUBERNET M, 2006, ROVIBRATIONAL COLLIS
[5]   Influence of a new potential energy surface on the rotational (de)excitation of H2O by H2 at low temperature [J].
Dubernet, M. -L. ;
Daniel, F. ;
Grosjean, A. ;
Faure, A. ;
Valiron, P. ;
Wernli, M. ;
Wiesenfeld, L. ;
Rist, C. ;
Noga, J. ;
Tennyson, J. .
ASTRONOMY & ASTROPHYSICS, 2006, 460 (01) :323-329
[6]   Rotational excitation of ortho-H2O by para-H2 (j2=0, 2, 4, 6, 8) at high temperature [J].
Dubernet, M. -L. ;
Daniel, F. ;
Grosjean, A. ;
Lin, C. Y. .
ASTRONOMY & ASTROPHYSICS, 2009, 497 (03) :911-925
[7]   Collisional excitation rates of H2O with H2 -: I.: Pure rotational excitation rates with para-H2 at very low temperature [J].
Dubernet, ML ;
Grosjean, A .
ASTRONOMY & ASTROPHYSICS, 2002, 390 (02) :793-800
[8]   Quasi-classical rate coefficient calculations for the rotational (de) excitation of H2O by H2 [J].
Faure, A. ;
Crimier, N. ;
Ceccarelli, C. ;
Valiron, P. ;
Wiesenfeld, L. ;
Dubernet, M. L. .
ASTRONOMY & ASTROPHYSICS, 2007, 472 (03) :1029-1035
[9]   A full nine-dimensional potential-energy surface for hydrogen molecule-water collisions [J].
Faure, A ;
Valiron, P ;
Wernli, M ;
Wiesenfeld, L ;
Rist, C ;
Noga, J ;
Tennyson, J .
JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (22)
[10]   A quantum mechanical study of the rotational excitation of HD by H2 [J].
Flower, DR .
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1999, 32 (07) :1755-1767