���w�����̌o�H�́A�����o�����E�J�ڏ�ԁE��������������肵�A����ɂ����̊Ԃ�����IRC�����߂邱�Ƃɂ���ė��������B�������AIRC�͐�Η�x�ɂ�����o�H�ł���B���ۂ̉��w�����͂��鉷�x�̂��ƂŐi�s����B�M�G�l���M�[���^����ꂽ�ꍇ�ɂǂ̂悤�Ȍo�H�Ői�s����̂��A�܂��A���_�I�ɓ�����u�J�ڏ�Ԃ̍\���v�Ɓu���ۂ̑J�ڏ�ԁv�Ƃ͂ǂ̒��x�Ⴄ�̂��A�ɂ‚��āAab initio MD�@�ɂ���Č�������B

Ab initio molecular dynamics calculations were carried out to analyze the mechanisms of reactions at finite temperatures. It is shown that the trajectories are not always similar to the IRC path and that theoretically determined TS structure is not always passed through during reactions.