93018484.746

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Abstract


O(1D)+HCl(1Sigma+)�����͐��w���ɂďd�v�Ȕ����Ƃ���Ă��邪�A���̔����ɂ�5�‚̓d�q��Ԃ��֗^���A�X�s���Ώ̐���ێ������ꍇ���̓��A������������OH(2Pi)+Cl(2P)��ClO(2Pi)+H(2S)�ւ̓�‚̌o�H������B���݂܂ŗ��_�����ɂ��A�����o�H�Ɋւ���d�q����Ԃ̃|�e���V�����ʂ̌���Ɣ������͊w�����͍s��ꂽ���A�c��4�‚̓d�q��N��ԂɊւ��錤���͖w�ǂȂ���Ă��Ȃ��B�{�����ł́A����Ԃ��܂�3�‚̓d�q��ԂɊւ��|�e���V�����ʂ̌����ʎq���w�v�Z�ɂ��s�����B�܂��A����ꂽ�|�e���V�����ʂ��g���A�ʎq�g���v�Z���s�������ʂ�񍐂���B

TheO(1D)+HCl(1Sigma+)reactionisquiteimportantduetothesignificantroleinstratosphericchemistry Thereactioniscorrelatedwithfiveelectronicstates,andtherearetwoproductchannels,OH(2Pi)+Cl(2P)andClO(2Pi)+H(2S)ifitsspin-symmetryiskept Uptonow,abinitiocalculationsofthegroundPESandquantumwavepacketcalculationshavebeencarriedoutalongthatsurface,althoughatleastthreeelectronicpotentialenergysurfacesareinvolvedinthisreaction Inthepresentwork,wehavedeterminednewglobalthreeabinitiopotentialenergysurfacesaccurately;andfurthermorequantumwavepacketdynamicshavebeencarriedouttoobtainthecumulativereactionprobabilities