Quantum calculations of H2-H2 collisions: From ultracold to thermal energies

被引:54
作者
Quemener, Goulven [1 ]
Balakrishnan, Naduvalath [1 ]
机构
[1] Univ Nevada, Dept Chem, Las Vegas, NV 89154 USA
基金
美国国家科学基金会;
关键词
hydrogen neutral molecules; molecule-molecule collisions; potential energy surfaces; rotational-vibrational energy transfer; Schrodinger equation; COLD; MOLECULES; GAS;
D O I
10.1063/1.3081225
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We present quantum dynamics of collisions between two para-H-2 molecules from low (10(-3) K) to high collision energies (1 eV). The calculations are carried out using a quantum scattering code that solves the time-independent Schrodinger equation in its full dimensionality without any decoupling approximations. The six-dimensional potential energy surface for the H-4 system developed by Boothroyd [J. Chem. Phys. 116, 666 (2002)] is used in the calculations. Elastic, inelastic, and state-to-state cross sections as well as rate coefficients from T=1 K to 400 K obtained from our calculations are compared with available experimental and theoretical results. Overall, good agreement is obtained with previous studies.
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页数:9
相关论文
共 54 条
[1]   ACCURATE GLOBAL FIT OF THE H-4 POTENTIAL-ENERGY SURFACE [J].
AGUADO, A ;
SUAREZ, C ;
PANIAGUA, M .
JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (05) :4004-4010
[2]   SYMMETRY CONSIDERATIONS IN QUANTUM TREATMENT OF COLLISIONS BETWEEN 2 DIATOMIC-MOLECULES [J].
ALEXANDER, MH ;
DEPRISTO, AE .
JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (05) :2166-2172
[3]   THE THEORY OF SCATTERING BY A RIGID ROTATOR [J].
ARTHURS, AM ;
DALGARNO, A .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1960, 256 (1287) :540-551
[4]  
AUDIBERT MM, 1975, CHEM PHYS LETT, V232, DOI DOI 10.1016/S0009-2614(00)00032-4
[5]   Formation of cold (T ≤ 1 K) molecules [J].
Bahns, JT ;
Gould, PL ;
Stwalley, WC .
ADVANCES IN ATOMIC MOLECULAR, AND OPTICAL PHYSICS, VOL. 42, 2000, 42 :171-224
[6]   Chemistry at ultracold temperatures [J].
Balakrishnan, N ;
Dalgarno, A .
CHEMICAL PHYSICS LETTERS, 2001, 341 (5-6) :652-656
[7]   OBSERVATION OF SYMMETRY UNDULATIONS IN INTEGRAL CROSS-SECTION OF PARA-H2 (J=0) + PARA-H2 (J=0), AND DETERMINATION OF ATTRACTIVE POTENTIAL [J].
BAUER, W ;
LANTZSCH, B ;
TOENNIES, JP ;
WALASCHEWSKI, K .
CHEMICAL PHYSICS, 1976, 17 (01) :19-26
[8]   Production and application of translationally cold molecules [J].
Bethlem, HL ;
Meijer, G .
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 2003, 22 (01) :73-128
[9]   Collisional quenching of molecular ro-vibrational energy by He buffer loading at ultralow energies [J].
Bodo, Enrico ;
Gianturco, Franco A. .
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 2006, 25 (03) :313-351
[10]   An accurate analytic H4 potential energy surface [J].
Boothroyd, AI ;
Martin, PG ;
Keogh, WJ ;
Peterson, MJ .
JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (02) :666-689