156
S. Rashev and D.C. Moule
Table 8.5 (Continued)
Calculated with MLT PES [29]
Calculated with refined PES
Measured [33]
4569.4
4565.42
4564.5
4573.0
4566.70
4747.8
4727.45
4801.2
4790.32
4827.5
4807.85
4837.8
4820.04
4825.0
4864.6
4853.38
4867.9
4861.47
4864.5
4887.3
4878.85
4883.0
4894.2
4893.81
4946.1
4935.19
4945.2
4976.5
4975.58
8.6 Supplement
C++ code for calculation of the refined (and the original MLT) potential field
at arbitrarily chosen values for the 6 curvilinear vibrational coordinates: z1,
z2—C–H stretches; z3—CO stretch; t1, t2—in plane bending angles; f—out of
plane angle (stretches are in A, angles are in radians; the input values are deviations from equilibrium, which is obtained for zero values of all coordinates).
// PES.cpp : MLT PES of S0 H2CO in wavenumbers
#include "stdafx.h"
#include
#include
#include
#include
#include
#include
using namespace std;
/*
// MLT force ctes:
double F11=3.00134, F22=9.53546, F33=0.84581, F44=0.13237, F55=2.89965,
F66=0.41504, F12=1.00934, F13=-0.24764, F23=0.78790, F56=0.11165;
double F111=-0.35451, F112=0.89040, F113=0.08391, F122=-1.42689, F123=-0.36867,
F133=-0.41373, F144=-0.10521, F155=-1.33402, F156=0.26701, F166=-0.12874;
double F222=-6.81287, F223=-0.23282, F233=-0.81319, F244=-0.09166, F255=1.45247,
F256=-0.77602, F266=-0.78182, F333=0.19412, F344=0.11961;
double F355=-0.57006, F356=0.00180, F366=-0.29413;