ABINITIO CALCULATION OF THE 2 LOWEST EXCITED-STATES OF H2S RELEVANT FOR THE PHOTODISSOCIATION IN THE 1ST CONTINUUM

被引:35
作者
HEUMANN, B
DUREN, R
SCHINKE, R
机构
[1] Max-Planck-Institut für Strömungsforschung
关键词
D O I
10.1016/0009-2614(91)85014-N
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 extensive MRD CI ab initio calculations for the first two excited states of 1A" symmetry (1B1 and 1A2 in the C2v point group). Full three-dimensional potential energy surfaces are constructed by varying both H-S-bond lengths as well as the HSH bending angle. The lower adiabatic potential is dissociative whereas the upper one is binding. These surfaces, together with the transition dipole moments with the ground electronic state, form the basis for future investigations of the photodissociation of hydrogen sulfide.
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页码:583 / 588
页数:6
相关论文
共 27 条
[21]   ELECTRONIC SPECTRA AND STRUCTURE OF SULFUR COMPOUNDS [J].
THOMPSON, SD ;
CARROLL, DG ;
WATSON, F ;
ODONNELL, M ;
MCGLYNN, SP .
JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (05) :1367-&
[22]   PHOTOFRAGMENTATION OF H2S IN THE 1ST CONTINUUM [J].
VANVEEN, GNA ;
MOHAMED, KA ;
BALLER, T ;
DEVRIES, AE .
CHEMICAL PHYSICS, 1983, 74 (02) :261-271
[23]   NONADIABATIC EFFECTS IN THE PHOTODISSOCIATION OF H2S [J].
WEIDE, K ;
STAEMMLER, V ;
SCHINKE, R .
JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (01) :861-862
[24]   ULTRAVIOLET PHOTODISSOCIATION DYNAMICS OF H2S AND D2S [J].
WEINER, BR ;
LEVENE, HB ;
VALENTINI, JJ ;
BARONAVSKI, AP .
JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (03) :1403-1414
[25]   GAUSSIAN EXPANSION OF HYDROGEN-ATOM WAVEFUNCTIONS [J].
WHITTEN, JL .
JOURNAL OF CHEMICAL PHYSICS, 1963, 39 (02) :349-&
[26]   PHOTODISSOCIATION DYNAMICS OF H2S(D2S) FOLLOWING EXCITATION WITHIN ITS 1ST ABSORPTION CONTINUUM [J].
XIE, XX ;
SCHNIEDER, L ;
WALLMEIER, H ;
BOETTNER, R ;
WELGE, KH ;
ASHFOLD, MNR .
JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (03) :1608-1616
[27]   KINETIC AND INTERNAL ENERGY-DISTRIBUTIONS VIA VELOCITY-ALIGNED DOPPLER SPECTROSCOPY - THE 193 NM PHOTODISSOCIATION OF H2S AND HBR [J].
XU, Z ;
KOPLITZ, B ;
WITTIG, C .
JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (02) :1062-1069