The solutions of the Schrodinger equation with quantum mechanical gravitational potential plus harmonic oscillator potential have been presented using the parametric Nikiforov-Uvarov method. The bound state energy eig...The solutions of the Schrodinger equation with quantum mechanical gravitational potential plus harmonic oscillator potential have been presented using the parametric Nikiforov-Uvarov method. The bound state energy eigen values and the corresponding un-normalized eigen functions are obtained in terms of Laguerre polynomials. Also a special case of the potential has been considered and its energy eigen values are obtained.展开更多
In the electronic-impact mass spectrum of formic acid, the formic acid cation [HCOOH].+ is one of the major fragment ions generated. The dihydroxymethylene cation [C（OH）2].+, which can be regarded as the enol form o...In the electronic-impact mass spectrum of formic acid, the formic acid cation [HCOOH].+ is one of the major fragment ions generated. The dihydroxymethylene cation [C（OH）2].+, which can be regarded as the enol form of formic acid cation, has already been observed in the mass spectrum of oxalic acid. The metastable peaks for the following展开更多
At present, the intrinsic reaction coordinate (IRC)proposed by K. Fukui is a unique quantum chemical method that can find out the coordinate—anindependent 'reaction path' of a chemical reaction.K. Morokuma pr...At present, the intrinsic reaction coordinate (IRC)proposed by K. Fukui is a unique quantum chemical method that can find out the coordinate—anindependent 'reaction path' of a chemical reaction.K. Morokuma proposed a numerical method that could solve the simultaneous differential equations of the IRC, in fact he has found展开更多
In this paper, the equilibrium geometries of two isomers of the newly found compound ——nitrosomethanol——have been optimized by ab initio SCF MO method with 3-21G basic set by gradient technique. And the second der...In this paper, the equilibrium geometries of two isomers of the newly found compound ——nitrosomethanol——have been optimized by ab initio SCF MO method with 3-21G basic set by gradient technique. And the second derivatives of potential energy (i. e. the force constant matrix elements) have been calculated analytically. Hence the entire force fields of the two isomers of nitro- somethanol have been obtained theoretically. The theoretical vibrational frequencies and the corres- ponding normal modes were obtained and compared with the experimental values. and the structures of two isomeric forms of nitrosomethanol are established.展开更多
文摘The solutions of the Schrodinger equation with quantum mechanical gravitational potential plus harmonic oscillator potential have been presented using the parametric Nikiforov-Uvarov method. The bound state energy eigen values and the corresponding un-normalized eigen functions are obtained in terms of Laguerre polynomials. Also a special case of the potential has been considered and its energy eigen values are obtained.
文摘In the electronic-impact mass spectrum of formic acid, the formic acid cation [HCOOH].+ is one of the major fragment ions generated. The dihydroxymethylene cation [C（OH）2].+, which can be regarded as the enol form of formic acid cation, has already been observed in the mass spectrum of oxalic acid. The metastable peaks for the following
文摘At present, the intrinsic reaction coordinate (IRC)proposed by K. Fukui is a unique quantum chemical method that can find out the coordinate—anindependent 'reaction path' of a chemical reaction.K. Morokuma proposed a numerical method that could solve the simultaneous differential equations of the IRC, in fact he has found
文摘In this paper, the equilibrium geometries of two isomers of the newly found compound ——nitrosomethanol——have been optimized by ab initio SCF MO method with 3-21G basic set by gradient technique. And the second derivatives of potential energy (i. e. the force constant matrix elements) have been calculated analytically. Hence the entire force fields of the two isomers of nitro- somethanol have been obtained theoretically. The theoretical vibrational frequencies and the corres- ponding normal modes were obtained and compared with the experimental values. and the structures of two isomeric forms of nitrosomethanol are established.
