Author/Authors :
Ehara، نويسنده , , M. and Tamaki، نويسنده , , R. and Nakatsuji، نويسنده , , H. and Lucchese، نويسنده , , R.R. and Sِderstrِm، نويسنده , , J. and Tanaka، نويسنده , , T. and Hoshino، نويسنده , , M. and Kitajima، نويسنده , , M. and Tanaka، نويسنده , , H. and De Fanis، نويسنده , , A. and Ueda، نويسنده , , K.، نويسنده ,
Abstract :
Vibrationally resolved Nc and Nt K-shell photoelectron spectra of the dinitrogen oxide have been studied experimentally and theoretically. Vibrational frequencies for the Nc and Nt 1s ionized states obtained from the 2D potential surfaces computed by the CCSD(T) method within the equivalent core approximation reasonably agree with the experimental values. Experimental relative intensities of the vibrational structure are reasonably reproduced by the multi-channel Schwinger configuration interaction method (MCSCI) with the computed 2D potential surfaces. Improved relaxed geometries of these core–hole states are obtained from fitting the experimental spectra using the MCSCI calculations and regarding the bond lengths as fitting parameters.
