MoleculargValues, Magnetic Susceptibility Anisotropies, Molecular Quadrupole Moments, and the Second Moment of the Electronic Charge Distribution in OCF2, CH2CF2,cishyphen;CHFCHF, and CH2F2

摘要

The rotational molecular Zeeman effect is observed under high resolution and high magnetic fields in OCF2, CH2CF2,cishyphen;CHFCHF, and CH2F2. The absolute values of the moleculargvalueslpar;gaa, gbb,andgccrpar;and the signs and magnitudes of the magnetic susceptibility anisotropieslsqb;lpar;2khgr;aathinsp;minus;thinsp;khgr;bbthinsp;minus;thinsp;khgr;ccrpar;andlpar;2khgr;bbthinsp;minus;thinsp;khgr;aathinsp;minus;thinsp;khgr;ccrpar;rsqb;in the principal inertial axes are obtained and listed. Arguments are presented to show that all moleculargvalues are negative leading to the molecular quadrupole moments. For ease of comparison, the values are given below in an arbitraryx, y,andzaxis system. Thexandyaxes are in the heavyhyphen;atom molecular plane, and thexaxis bisects the FCF angle in all of the molecules. The units ofkhgr;are 10minus;6erg/G2middot;mole and the units ofQxxare 10minus;26esumiddot;cm2.OCF2CH2dblbnd;CF2cishyphen;CHFdblbnd;CHFH2CF2gxxminus;thinsp;lpar;0.0568thinsp;plusmn;thinsp;0.0006rpar;minus;thinsp;lpar;0.0421thinsp;plusmn;thinsp;0.0005rpar;minus;thinsp;lpar;0.0296thinsp;plusmn;thinsp;0.0003rpar;minus;thinsp;lpar;0.0411thinsp;plusmn;thinsp;0.0004rpar;gyyminus;thinsp;lpar;0.0747thinsp;plusmn;thinsp;0.0004rpar;minus;thinsp;lpar;0.0466thinsp;plusmn;thinsp;0.0004rpar;minus;thinsp;lpar;0.1015thinsp;plusmn;thinsp;0.0009rpar;minus;thinsp;lpar;0.0725thinsp;plusmn;thinsp;0.0006rpar;gzzminus;thinsp;lpar;0.0328thinsp;plusmn;thinsp;0.0006rpar;minus;thinsp;lpar;0.0119thinsp;plusmn;thinsp;0.0004rpar;minus;thinsp;lpar;0.0158thinsp;plusmn;thinsp;0.0002rpar;minus;thinsp;lpar;0.0398thinsp;plusmn;thinsp;0.0004rpar;lpar;2khgr;xxthinsp;minus;thinsp;khgr;yythinsp;minus;thinsp;khgr;zzrpar;plus;thinsp;lpar;1.6thinsp;plusmn;thinsp;0.9rpar;minus;thinsp;lpar;2.3thinsp;plusmn;thinsp;0.6rpar;minus;thinsp;lpar;1.6thinsp;plusmn;thinsp;0.3rpar;plus;thinsp;lpar;0.8thinsp;plusmn;thinsp;0.4rpar;lpar;2khgr;yythinsp;minus;thinsp;khgr;xxthinsp;minus;thinsp;khgr;zzrpar;plus;thinsp;lpar;5.3thinsp;plusmn;thinsp;0.6rpar;plus;thinsp;lpar;7.7thinsp;plusmn;thinsp;0.5rpar;plus;thinsp;lpar;5.7thinsp;plusmn;thinsp;0.4rpar;minus;thinsp;lpar;3.9thinsp;plusmn;thinsp;0.5rpar;Qxxminus;thinsp;lpar;3.7thinsp;plusmn;thinsp;0.7rpar;plus;thinsp;lpar;2.4thinsp;plusmn;thinsp;0.5rpar;plus;thinsp;lpar;3.0thinsp;plusmn;thinsp;0.3rpar;plus;thinsp;lpar;1.9thinsp;plusmn;thinsp;0.3rpar;Qyyminus;thinsp;lpar;0.2thinsp;plusmn;thinsp;0.5rpar;minus;thinsp;lpar;0.9thinsp;plusmn;thinsp;0.4rpar;minus;thinsp;lpar;1.7thinsp;plusmn;thinsp;0.4rpar;minus;thinsp;lpar;4.1thinsp;plusmn;thinsp;0.4rpar;Qzzplus;thinsp;lpar;3.9thinsp;plusmn;thinsp;1.1rpar;minus;thinsp;lpar;1.5thinsp;plusmn;thinsp;0.8rpar;minus;thinsp;lpar;1.3thinsp;plusmn;thinsp;0.5rpar;plus;thinsp;lpar;2.2thinsp;plusmn;thinsp;0.6rpar;The diagonal elements in the paramagnetic susceptibility tensor and the anisotropies in second moment of the electronic charge distributions are computed from the above results and the known molecular structures. The above results are used along with additivity relations for the second moment of the electronic charge distribution to give estimates of the diamagnetic and total magnetic susceptibility tensor elements.