Interaction of the SH+ ion with molecular hydrogen: Ab initio potential energy surface and scattering calculations

被引：12

作者：

Dagdigian, Paul J. ^{[1
]}

机构：

[1] Johns Hopkins Univ, Dept Chem, Charles & 34Th St, Baltimore, MD 21218 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2019年 / 150卷 / 08期

基金：

美国国家科学基金会;

关键词：

BASIS-SETS; PROPENSITY RULES; EXCITATION; COLLISIONS; SPECTRUM; QUANTUM; HF;

D O I：

10.1063/1.5087701

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：

The potential energy surface describing the interaction of the SH+ ion in its ground X-3 Sigma(-) electronic state with molecular hydrogen has been computed through restricted coupled cluster calculations including single, double, and (perturbative) triple excitations [RCCSD(T)], with the assumption of fixed bond lengths. The computed points were fit to an analytical form suitable for time-independent quantum scattering calculations of rotationally inelastic cross sections and rate coefficients. Representative sets of energy dependent state-to-state rotationally inelastic cross sections and rate coefficients are presented and discussed. A propensity to conserve the fine-structure label is observed, as expected from a formal analysis of the scattering equations. Published under license by AIP Publishing.

引用

页数：8

共 41 条

[1] A simple and efficient CCSD(T)-F12 approximation [J].

Adler, Thomas B. ;

Knizia, Gerald ;

Werner, Hans-Joachim .

JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (22)

[2]

Alexander M. H., HIBRIDON IS PACKAGE

[3] PROPENSITY RULES IN ROTATIONALLY INELASTIC-COLLISIONS OF DIATOMIC-MOLECULES IN 3-SIGMA-ELECTRONIC STATES [J].

ALEXANDER, MH ;

DAGDIGIAN, PJ .

JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (01) :302-310

[4] COLLISION-INDUCED TRANSITIONS BETWEEN MOLECULAR HYPERFINE LEVELS - QUANTUM FORMALISM, PROPENSITY RULES, AND EXPERIMENTAL-STUDY OF CABR(X-2-SIGMA+)+AR [J].

ALEXANDER, MH ;

DAGDIGIAN, PJ .

JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (05) :2191-2200

[5] Hydrides in young stellar objects: Radiation tracers in a protostar-disk-outflow system [J].

Benz, A. O. ;

Bruderer, S. ;

van Dishoeck, E. F. ;

Staeuber, P. ;

Wampfler, S. F. ;

Melchior, M. ;

Dedes, C. ;

Wyrowski, F. ;

Doty, S. D. ;

van der Tak, F. ;

Baechtold, W. ;

Csillaghy, A. ;

Megej, A. ;

Monstein, C. ;

Soldati, M. ;

Bachiller, R. ;

Baudry, A. ;

Benedettini, M. ;

Bergin, E. ;

Bjerkeli, P. ;

Blake, G. A. ;

Bontemps, S. ;

Braine, J. ;

Caselli, P. ;

Cernicharo, J. ;

Codella, C. ;

Daniel, F. ;

di Giorgio, A. M. ;

Dieleman, P. ;

Dominik, C. ;

Encrenaz, P. ;

Fich, M. ;

Fuente, A. ;

Giannini, T. ;

Goicoechea, J. R. ;

de Graauw, Th. ;

Helmich, F. ;

Herczeg, G. J. ;

Herpin, F. ;

Hogerheijde, M. R. ;

Jacq, T. ;

Jellema, W. ;

Johnstone, D. ;

Jorgensen, J. K. ;

Kristensen, L. E. ;

Larsson, B. ;

Lis, D. ;

Liseau, R. ;

Marseille, M. ;

McCoey, C. .

ASTRONOMY & ASTROPHYSICS, 2010, 521

[6]

Buckingham A.D., 1967, ADV CHEM PHYS, V12, P107, DOI [DOI 10.1002/9780470143582.CH2, 10.1002/9780470143582.CH2]

[7] Interaction of C2H with molecular hydrogen: Ab initio potential energy surface and scattering calculations [J].

Dagdigian, Paul J. .

JOURNAL OF CHEMICAL PHYSICS, 2018, 148 (02)

[8] Ab initio potential energy surfaces describing the interaction of CH(X2Π) with H2 [J].

Dagdigian, Paul J. .

JOURNAL OF CHEMICAL PHYSICS, 2016, 145 (11)

[9] GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (02) :1007-1023

[10] Interstellar Hydrides [J].

Gerin, Maryvonne ;

Neufeld, David A. ;

Goicoechea, Javier R. .

ANNUAL REVIEW OF ASTRONOMY AND ASTROPHYSICS, VOL 54, 2016, 54 :181-225

← 1 2 3 4 5 →