Kinetic Energy Operator for Linear A2B2 Type Molecules in Polyspherical Nonorthogonal Internal Coordinates

被引:2
|
作者
Protasevich, A. E. [1 ]
Nikitin, A. V. [1 ]
机构
[1] Russian Acad Sci, Siberian Branch, VE Zuev Inst Atmospher Opt, Tomsk 634055, Russia
关键词
linear molecules; acetylene; kinetic energy operator; nonorthogonal coordinates; polyspherical coordinates; SPHERICAL POLAR PARAMETRIZATION; GENERAL POLYATOMIC-MOLECULES; ROVIBRATIONAL HAMILTONIANS; ACETYLENE;
D O I
10.1134/S1024856023060155
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
The form of the vibrational-rotational operator of kinetic energy for linear symmetric molecules of the A(2)B(2) type in polyspherical nonorthogonal internal coordinates (bond lengths and angles between bonds) is obtained. Nonorthogonal coordinates have advantages in calculating the wave functions of heavy linear molecules, for example, C2F2 and C2Cl2; they also simplify the calculation of the intensity of vibrational-rotational spectral lines of molecules belonging to this type. This work is a continuation of work [1], in which the form of the kinetic energy operator in orthogonal coordinates was obtained. To verify the expressions derived, the lower vibrational-rotational energy levels of the acetylene molecule are calculated.
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页码:613 / 621
页数:9
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